1401863-51-1 9-Benzyl-2-bromo-9H-carbazole

Introduction

CAS No. :	1401863-51-1	MDL No. :	MFCD30469064
Formula :	C19H14BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFHNUHBRWXASFQ-UHFFFAOYSA-N
M.W :	336.23	Pubchem ID :	123133636
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
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 :	92.89
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) :	-3.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	6.48
Log Po/w (WLOGP) :	5.61
Log Po/w (MLOGP) :	4.97
Log Po/w (SILICOS-IT) :	5.1
Consensus Log Po/w :	5.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.54
Solubility :	0.000096 mg/ml ; 0.000000285 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.38
Solubility :	0.00014 mg/ml ; 0.000000418 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.88
Solubility :	0.00000447 mg/ml ; 0.0000000133 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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