3-Methyl-4-phenyl-1H-pyrazole

Introduction

CAS No. :	13788-84-6	MDL No. :	MFCD00051752
Formula :	C10H10N2	Boiling Point :	-
Linear Structure Formula :	N2C3H2(CH3)C6H5	InChI Key :	XTXZCNATVCIKTR-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	139601
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.99
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.226 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.526 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0118 mg/ml ; 0.0000748 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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

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