1-Methyl-1H-pyrazol-4-amine dihydrochloride

Introduction

CAS No. :	1063734-49-5	MDL No. :	MFCD09025437
Formula :	C4H9Cl2N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HEFHQCFTJGKPMD-UHFFFAOYSA-N
M.W :	170.04	Pubchem ID :	44890753
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	41.82
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.59 mg/ml ; 0.00934 mol/l
Class :	Soluble
Log S (Ali) :	-1.67
Solubility :	3.68 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	75.3 mg/ml ; 0.443 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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

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