7-Isopropyl-1,4-dimethylazulene

Introduction

CAS No. :	489-84-9	MDL No. :	MFCD00003811
Formula :	C15H18	Boiling Point :	-
Linear Structure Formula :	(CH3)2CHC10H5(CH3)2	InChI Key :	FWKQNCXZGNBPFD-UHFFFAOYSA-N
M.W :	198.30	Pubchem ID :	3515
Synonyms :	NSC 4714;Azulon;Vetivazulen	Chemical Name :	7-Isopropyl-1,4-dimethylazulene

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.58
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	5.27
Log Po/w (SILICOS-IT) :	4.97
Consensus Log Po/w :	4.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.00633 mg/ml ; 0.0000319 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.00641 mg/ml ; 0.0000323 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.67
Solubility :	0.00042 mg/ml ; 0.00000212 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	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