3-Phenyl-1H-pyrazole

Introduction

CAS No. :	2458-26-6	MDL No. :	MFCD00159654
Formula :	C9H8N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OEDUIFSDODUDRK-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	17155
Synonyms :		Chemical Name :	3-Phenyl-1H-pyrazole

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.02
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	1.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.369 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.13 mg/ml ; 0.00786 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.027 mg/ml ; 0.000187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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