444796-09-2 2,7-Dibromo-9-phenyl-9H-carbazole

Introduction

CAS No. :	444796-09-2	MDL No. :	MFCD28147705
Formula :	C18H11Br2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MDXCDMSVFQIDGN-UHFFFAOYSA-N
M.W :	401.10	Pubchem ID :	22392517
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.18
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) :	-4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	6.38
Log Po/w (WLOGP) :	6.31
Log Po/w (MLOGP) :	5.61
Log Po/w (SILICOS-IT) :	5.38
Consensus Log Po/w :	5.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.95
Solubility :	0.000045 mg/ml ; 0.000000112 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.28
Solubility :	0.000213 mg/ml ; 0.000000531 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.28
Solubility :	0.00000213 mg/ml ; 0.0000000053 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:
Precautionary Statements:	P273-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H412	Packing Group:
GHS Pictogram:

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