1-Methyl-1H-pyrazol-4-amine hydrochloride

Introduction

CAS No. :	127107-23-7	MDL No. :	MFCD07626616
Formula :	C4H8ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKPCAONVUKBJJQ-UHFFFAOYSA-N
M.W :	133.58	Pubchem ID :	17354268
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.86
TPSA :	43.84 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	0.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	5.95 mg/ml ; 0.0445 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	19.5 mg/ml ; 0.146 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	59.1 mg/ml ; 0.443 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

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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