3-Amino-5-(4-phenoxyphenyl)pyrazole-4-carbonitrile

Cat. No.: PI330792706

Product Details Other Identifiers Computed Properties

CAS	330792-70-6
Purity	97%
Molecular Formula	C16H12N4O
Molecular Weight	276.29
Molar Refractivity	79.66

Pubchem ID	22346784
InChI Key	HNIMEQCLCNSCGH-UHFFFAOYSA-N
MDL Number	MFCD20270361

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	3
Topological Polar Surface Area	87.72 Å²
Heavy Atom Count	21
Aromatic Heavy Atoms Number	17
Fraction Csp3	0.0
Log Po/w (iLOGP)	1.92
Log Po/w (XLOGP3)	3.33
Log Po/w (WLOGP)	3.33
Log Po/w (MLOGP)	1.72
Log Po/w (SILICOS-IT)	2.86
Consensus Log Po/w	2.63
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-5.62 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	0.0
Synthetic Accessibility	2.55

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