94847-10-6 9-(6-Bromohexyl)-9H-carbazole

Introduction

CAS No. :	94847-10-6	MDL No. :	MFCD30562129
Formula :	C18H20BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HFNNZEMVTJAKRC-UHFFFAOYSA-N
M.W :	330.26	Pubchem ID :	11738992
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.61
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	6.31
Log Po/w (WLOGP) :	5.75
Log Po/w (MLOGP) :	4.7
Log Po/w (SILICOS-IT) :	5.35
Consensus Log Po/w :	5.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.95
Solubility :	0.000372 mg/ml ; 0.00000113 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.2
Solubility :	0.000207 mg/ml ; 0.000000627 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.39
Solubility :	0.0000135 mg/ml ; 0.000000041 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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