330792-70-6|3-Amino-5-(4-phenoxyphenyl)pyrazole-4-carbonitrile

Introduction

CAS No. :	330792-70-6	MDL No. :	MFCD20270361
Formula :	C16H12N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNIMEQCLCNSCGH-UHFFFAOYSA-N
M.W :	276.29	Pubchem ID :	22346784
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.66
TPSA :	87.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

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

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0245 mg/ml ; 0.0000887 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00391 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.000507 mg/ml ; 0.00000184 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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