N-(4-Methoxyphenyl)-1-phenyl-1H-pyrazol-3-amine

Introduction

CAS No. :	103141-09-9	MDL No. :	MFCD00877802
Formula :	C16H15N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WKLGNFJHVJIZPK-UHFFFAOYSA-N
M.W :	265.31	Pubchem ID :	128268
Synonyms :		Chemical Name :	N-(4-Methoxyphenyl)-1-phenyl-1H-pyrazol-3-amine

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.6
TPSA :	39.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0165 mg/ml ; 0.0000622 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.25
Solubility :	0.0148 mg/ml ; 0.0000559 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.62
Solubility :	0.000629 mg/ml ; 0.00000237 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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