1,3-Dimethyl-1H-pyrazol-4-amine dihydrochloride

Introduction

CAS No. :	197367-87-6	MDL No. :	MFCD07625944
Formula :	C5H11Cl2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWNGGFJVARNXSR-UHFFFAOYSA-N
M.W :	184.07	Pubchem ID :	17349594
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.79
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.865 mg/ml ; 0.0047 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.53 mg/ml ; 0.00831 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	31.7 mg/ml ; 0.172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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