N-Benzhydrylthiophene-2-carboxamide

Introduction

CAS No. :	313969-31-2	MDL No. :	MFCD00784509
Formula :	C18H15NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQOZVLBAMUXQJI-UHFFFAOYSA-N
M.W :	293.38	Pubchem ID :	2843282
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.29
TPSA :	57.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	4.91
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.01 mg/ml ; 0.0000341 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.94
Solubility :	0.00339 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.74
Solubility :	0.0000533 mg/ml ; 0.000000182 mol/l
Class :	Poorly 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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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