4-Chloro-1-methyl-1H-pyrazol-5-amine

Introduction

CAS No. :	105675-84-1	MDL No. :	MFCD19214209
Formula :	C4H6ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBQPYSOTIJRDQC-UHFFFAOYSA-N
M.W :	131.56	Pubchem ID :	13782642
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 :	32.9
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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	0.38
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	4.78 mg/ml ; 0.0364 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	13.1 mg/ml ; 0.0998 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	12.6 mg/ml ; 0.0959 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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