4-Chloro-1H-pyrrole-2-carbonitrile

Introduction

CAS No. :	57097-45-7	MDL No. :	MFCD12923750
Formula :	C5H3ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUZOBCCYLYWQGV-UHFFFAOYSA-N
M.W :	126.54	Pubchem ID :	12268626
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.52
TPSA :	39.58 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.38 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	1.89 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.683 mg/ml ; 0.0054 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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

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