118599-27-2 9-Benzyl-3,6-dibromocarbazole

Introduction

CAS No. :	118599-27-2	MDL No. :	MFCD00218292
Formula :	C19H13Br2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QVFWRFBJSIUPAD-UHFFFAOYSA-N
M.W :	415.12	Pubchem ID :	2802035
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.05
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.59
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.64
Log Po/w (XLOGP3) :	6.32
Log Po/w (WLOGP) :	6.37
Log Po/w (MLOGP) :	5.56
Log Po/w (SILICOS-IT) :	5.75
Consensus Log Po/w :	5.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.9
Solubility :	0.000052 mg/ml ; 0.000000125 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.21
Solubility :	0.000254 mg/ml ; 0.000000612 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.67
Solubility :	0.000000892 mg/ml ; 0.0000000021 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.75

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

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