(S)-N-(2-Benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide

Introduction

CAS No. :	96293-17-3	MDL No. :	MFCD00145260
Formula :	C25H24N2O2	Boiling Point :	-
Linear Structure Formula :	C6H5C(O)C6H4NHC(O)CHC3H6NCH2C6H5	InChI Key :	IPSABLMEYFYEHS-QHCPKHFHSA-N
M.W :	384.47	Pubchem ID :	980835
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.04
TPSA :	49.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	5.08
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	4.41
Consensus Log Po/w :	3.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.42
Solubility :	0.00146 mg/ml ; 0.00000379 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.86
Solubility :	0.00053 mg/ml ; 0.00000138 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.93
Solubility :	0.00000448 mg/ml ; 0.0000000116 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.15

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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