5-Chloro-1-methyl-1H-pyrazole-4-carbonitrile

Introduction

CAS No. :	111493-52-8	MDL No. :	MFCD16619821
Formula :	C5H4ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALYKYQFBPPPPMI-UHFFFAOYSA-N
M.W :	141.56	Pubchem ID :	14049145
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.21
TPSA :	41.61 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) :	1.49
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	2.81 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	6.05 mg/ml ; 0.0427 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	4.76 mg/ml ; 0.0337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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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