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

Introduction

CAS No. :	1128-54-7	MDL No. :	MFCD00003123
Formula :	C10H10N2	Boiling Point :	-
Linear Structure Formula :	CH3C3H2N2C6H5	InChI Key :	RJXLUGSJEMSDPK-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	70783
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 :	0.0
Molar Refractivity :	48.53
TPSA :	17.82 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.211 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	0.79 mg/ml ; 0.00499 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.0791 mg/ml ; 0.0005 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

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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