(2E,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

Introduction

CAS No. :	55079-83-9	MDL No. :	MFCD00866632
Formula :	C21H26O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHUNBGSDBOWDMA-AQFIFDHZSA-N
M.W :	326.42	Pubchem ID :	5284513
Synonyms :	Ro 10-1670;all-trans Acitretin;Neotigason.;Soriatane;U0279;Ro 10-1670/000;Etretin	Chemical Name :	(2E,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.54
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.79
Log Po/w (XLOGP3) :	6.4
Log Po/w (WLOGP) :	5.06
Log Po/w (MLOGP) :	4.12
Log Po/w (SILICOS-IT) :	5.7
Consensus Log Po/w :	5.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.68
Solubility :	0.000674 mg/ml ; 0.00000207 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.17
Solubility :	0.0000221 mg/ml ; 0.0000000677 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0221 mg/ml ; 0.0000676 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.53

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P264-P273-P280-P302+P352-P305+P351+P338-P312-P332+P313-P337+P313-P391-P405-P501	UN#:	3077
Hazard Statements:	H303-H315-H319-H360-H410	Packing Group:	Ⅲ
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