(R)-4-(2-(4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidi

Introduction

CAS No. :	193275-84-2	MDL No. :	MFCD06795138
Formula :	C27H31Br2ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHMTURDWPRKSOA-RUZDIDTESA-N
M.W :	638.82	Pubchem ID :	148195
Synonyms :	Sch66336;Sarasar;US brand name: Sarasar.	Chemical Name :	(R)-4-(2-(4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl)-2-oxoethyl)piperidine-1-carboxamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	157.3
TPSA :	79.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.32
Log Po/w (XLOGP3) :	4.75
Log Po/w (WLOGP) :	5.15
Log Po/w (MLOGP) :	4.62
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	4.8

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.71
Solubility :	0.000125 mg/ml ; 0.000000195 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.15
Solubility :	0.000452 mg/ml ; 0.000000707 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.04
Solubility :	0.00000587 mg/ml ; 0.0000000092 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.47

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

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