3-Chloro-1H-pyrazol-4-amine

Introduction

CAS No. :	103286-54-0	MDL No. :	MFCD23701740
Formula :	C3H4ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHWZUWDRNLWSPU-UHFFFAOYSA-N
M.W :	117.54	Pubchem ID :	114020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	28.0
TPSA :	54.7 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	4.55 mg/ml ; 0.0387 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	7.1 mg/ml ; 0.0604 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	4.27 mg/ml ; 0.0363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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