1-((3aR,4S,9bS)-rel-4-(6-Bromobenzo[d][1,3]dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoli

Introduction

CAS No. :	881639-98-1	MDL No. :	MFCD16618392
Formula :	C21H18BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	412.28	Pubchem ID :	-
Synonyms :	LNS 8801	Chemical Name :	1-((3aR,4S,9bS)-rel-4-(6-Bromobenzo[d][1,3]dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)ethanone

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.62
TPSA :	47.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.37
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	4.31
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	4.35
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.48
Solubility :	0.00135 mg/ml ; 0.00000328 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.29
Solubility :	0.0021 mg/ml ; 0.0000051 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.32
Solubility :	0.000198 mg/ml ; 0.000000481 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.05

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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