(2-Amino-5-ethylthiophen-3-yl)(2-chlorophenyl)methanone

Introduction

CAS No. :	50508-60-6	MDL No. :	MFCD04107940
Formula :	C13H12ClNOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RFCCZAHPNNJKKR-UHFFFAOYSA-N
M.W :	265.76	Pubchem ID :	13163365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.38
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) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	4.61
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	4.78
Consensus Log Po/w :	3.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.67
Solubility :	0.00564 mg/ml ; 0.0000212 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.83
Solubility :	0.00039 mg/ml ; 0.00000147 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.18
Solubility :	0.00174 mg/ml ; 0.00000656 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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