70291-62-2 2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

Introduction

CAS No. :	70291-62-2	MDL No. :	MFCD00121495
Formula :	C8H8N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RILAXFOADRDGPQ-UHFFFAOYSA-N
M.W :	164.23	Pubchem ID :	258182
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.06
TPSA :	78.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.425 mg/ml ; 0.00259 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0539 mg/ml ; 0.000328 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.0 mg/ml ; 0.0061 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	3439
Hazard Statements:	H302+H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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