1-Methyl-3-(p-tolyl)-1H-pyrazol-5-amine

Introduction

CAS No. :	126417-86-5	MDL No. :	MFCD06637391
Formula :	C11H13N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GTMIYUPNSLVGLF-UHFFFAOYSA-N
M.W :	187.24	Pubchem ID :	21724033
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.3
TPSA :	43.84 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.71
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) :	-2.72
Solubility :	0.357 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.658 mg/ml ; 0.00352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.0848 mg/ml ; 0.000453 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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