7126-44-5 Ethyl 3-cyano-1H-pyrrole-2-carboxylate

Introduction

CAS No. :	7126-44-5	MDL No. :	MFCD12756171
Formula :	C8H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OSBMXQIJLZOLET-UHFFFAOYSA-N
M.W :	164.16	Pubchem ID :	15931141
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.59
TPSA :	65.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	4.26 mg/ml ; 0.026 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	1.84 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.12 mg/ml ; 0.00682 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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