(2-Amino-4,5-dimethylthiophen-3-yl)(4-chlorophenyl)methanone

Introduction

CAS No. :	50508-66-2	MDL No. :	MFCD00177532
Formula :	C13H12ClNOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FZCFEGHYRWGCEB-UHFFFAOYSA-N
M.W :	265.76	Pubchem ID :	719710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.15
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.54
TPSA :	71.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	4.54
Log Po/w (WLOGP) :	3.84
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	4.91
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.69
Solubility :	0.00537 mg/ml ; 0.0000202 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.76
Solubility :	0.000462 mg/ml ; 0.00000174 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.17
Solubility :	0.00181 mg/ml ; 0.00000682 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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