601454-33-5 9-(4-Bromophenyl)-3,6-di-tert-butyl-9H-carbazole

Introduction

CAS No. :	601454-33-5	MDL No. :	MFCD11617971
Formula :	C26H28BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LAHSPJHDQUQBTB-UHFFFAOYSA-N
M.W :	434.41	Pubchem ID :	57604191
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.31
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	127.02
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.89
Log Po/w (XLOGP3) :	9.03
Log Po/w (WLOGP) :	8.14
Log Po/w (MLOGP) :	6.7
Log Po/w (SILICOS-IT) :	7.4
Consensus Log Po/w :	7.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.53
Solubility :	0.00000129 mg/ml ; 0.000000003 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.03
Solubility :	0.00000041 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.81
Solubility :	0.0000000668 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
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