3-Benzyl-6-bromo-2-chloroquinoline

Introduction

CAS No. :	654655-68-2	MDL No. :	MFCD22493487
Formula :	C16H11BrClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UGXUDVNBDYIJHJ-UHFFFAOYSA-N
M.W :	332.62	Pubchem ID :	57471585
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.91
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.31
Log Po/w (XLOGP3) :	5.76
Log Po/w (WLOGP) :	5.24
Log Po/w (MLOGP) :	4.66
Log Po/w (SILICOS-IT) :	5.66
Consensus Log Po/w :	4.93

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.02
Solubility :	0.000316 mg/ml ; 0.00000095 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.8
Solubility :	0.000528 mg/ml ; 0.00000159 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.06
Solubility :	0.00000288 mg/ml ; 0.0000000087 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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