864550-95-8 2-Bromo-9-hexyl-9H-carbazole

Introduction

CAS No. :	864550-95-8	MDL No. :	MFCD31618110
Formula :	C18H20BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGTIVQCXTOGVMV-UHFFFAOYSA-N
M.W :	330.26	Pubchem ID :	86070322
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.44
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	7.15
Log Po/w (WLOGP) :	6.14
Log Po/w (MLOGP) :	4.97
Log Po/w (SILICOS-IT) :	5.48
Consensus Log Po/w :	5.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.54
Solubility :	0.0000946 mg/ml ; 0.000000286 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.07
Solubility :	0.0000278 mg/ml ; 0.0000000843 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.37
Solubility :	0.0000141 mg/ml ; 0.0000000427 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine