8-Chloro-11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine

Introduction

CAS No. :	38092-89-6	MDL No. :	MFCD06411084
Formula :	C20H21ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLXSCTINYKDTKR-UHFFFAOYSA-N
M.W :	324.85	Pubchem ID :	31843
Synonyms :		Chemical Name :	8-Chloro-11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.38
TPSA :	16.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	5.09
Consensus Log Po/w :	4.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.9
Solubility :	0.0041 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.27
Solubility :	0.0175 mg/ml ; 0.0000538 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.05
Solubility :	0.0000292 mg/ml ; 0.0000000899 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

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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