Ethyl 2-Amino-4-phenylthiophene-3-carboxylate

Introduction

CAS No. :	4815-36-5	MDL No. :	MFCD00126391
Formula :	C13H13NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYTHTMKMOSPACP-UHFFFAOYSA-N
M.W :	247.31	Pubchem ID :	73242
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.25
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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.032 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (Ali) :	-5.03
Solubility :	0.00231 mg/ml ; 0.00000932 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0121 mg/ml ; 0.0000488 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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