2-Amino-4-ethoxythiophene-3-carbonitrile

Introduction

CAS No. :	105558-72-3	MDL No. :	MFCD20702489
Formula :	C7H8N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FPLKSYDDWQIJCU-UHFFFAOYSA-N
M.W :	168.22	Pubchem ID :	13742380
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.74
TPSA :	87.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.926 mg/ml ; 0.00551 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.0816 mg/ml ; 0.000485 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	2.03 mg/ml ; 0.0121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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