2,7-Dibromo-9-(heptadecan-9-yl)-9H-carbazole

Introduction

CAS No. :	955964-73-5	MDL No. :	MFCD16619379
Formula :	C29H41Br2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HRUNMSCVUSIWQM-UHFFFAOYSA-N
M.W :	563.45	Pubchem ID :	53400972
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.59
Num. rotatable bonds :	15
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	153.02
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.69
Log Po/w (XLOGP3) :	12.61
Log Po/w (WLOGP) :	11.36
Log Po/w (MLOGP) :	7.79
Log Po/w (SILICOS-IT) :	10.46
Consensus Log Po/w :	9.78

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.59
Solubility :	0.0000000145 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-12.74
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.07
Solubility :	0.0000000005 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.39

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

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