1873362-96-9 3,6-Dibromo-9-(2,4-dimethylphenyl)-9H-carbazole

Introduction

CAS No. :	1873362-96-9	MDL No. :	N/A
Formula :	C20H15Br2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	COGSJUPRJUPYDR-UHFFFAOYSA-N
M.W :	429.15	Pubchem ID :	129319321
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	106.11
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) :	-3.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.13
Log Po/w (XLOGP3) :	7.11
Log Po/w (WLOGP) :	6.93
Log Po/w (MLOGP) :	6.05
Log Po/w (SILICOS-IT) :	6.39
Consensus Log Po/w :	6.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.53
Solubility :	0.0000128 mg/ml ; 0.0000000298 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.03
Solubility :	0.0000398 mg/ml ; 0.0000000927 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.02
Solubility :	0.000000406 mg/ml ; 0.0000000009 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:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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