Methyl 3-amino-4-phenylthiophene-2-carboxylate

Introduction

CAS No. :	82437-64-7	MDL No. :	MFCD00206450
Formula :	C12H11NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKWKMKNACSKDCN-UHFFFAOYSA-N
M.W :	233.29	Pubchem ID :	2759782
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.44
TPSA :	80.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0499 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (Ali) :	-4.66
Solubility :	0.00514 mg/ml ; 0.000022 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0288 mg/ml ; 0.000124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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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