871696-12-7 9-Hexyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

Introduction

CAS No. :	871696-12-7	MDL No. :	MFCD30187269
Formula :	C30H43B2NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VUJPSYQJTJSPOI-UHFFFAOYSA-N
M.W :	503.29	Pubchem ID :	25150161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.6
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	157.69
TPSA :	41.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.58
Log Po/w (WLOGP) :	5.97
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	4.92
Consensus Log Po/w :	4.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.53
Solubility :	0.0000147 mg/ml ; 0.0000000293 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.3
Solubility :	0.00000255 mg/ml ; 0.0000000051 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.56
Solubility :	0.000000138 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.43

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	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