10-Bromo-7H-benzo[c]carbazole

Introduction

CAS No. :	1698-16-4	MDL No. :	MFCD22054961
Formula :	C16H10BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHAHNQXQOZYZLP-UHFFFAOYSA-N
M.W :	296.16	Pubchem ID :	68016353
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.01
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	5.33
Log Po/w (WLOGP) :	5.24
Log Po/w (MLOGP) :	4.31
Log Po/w (SILICOS-IT) :	5.25
Consensus Log Po/w :	4.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.73
Solubility :	0.000548 mg/ml ; 0.00000185 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.41
Solubility :	0.00114 mg/ml ; 0.00000386 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.48
Solubility :	0.00000987 mg/ml ; 0.0000000333 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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