(S)-N-(1-(4-(5-Chloro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)-2-napht

Introduction

CAS No. :	1130067-06-9	MDL No. :	MFCD23160355
Formula :	C26H27ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	462.97	Pubchem ID :	-
Synonyms :	CAY10593	Chemical Name :	(S)-N-(1-(4-(5-Chloro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)-2-naphthamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.31
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	137.2
TPSA :	70.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.93
Log Po/w (XLOGP3) :	6.21
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	4.47
Consensus Log Po/w :	4.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.65
Solubility :	0.000103 mg/ml ; 0.000000222 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.47
Solubility :	0.0000158 mg/ml ; 0.000000034 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.0
Solubility :	0.00000465 mg/ml ; 0.00000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.67

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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