1H-Pyrrole-3-carbonitrile

Introduction

CAS No. :	7126-38-7	MDL No. :	MFCD00967073
Formula :	C5H4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PCYWMDGJYQAMCR-UHFFFAOYSA-N
M.W :	92.10	Pubchem ID :	564206
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 :	1.0
Molar Refractivity :	25.51
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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	5.67 mg/ml ; 0.0616 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	13.7 mg/ml ; 0.148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	2.31 mg/ml ; 0.0251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

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

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