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(2Z,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

(2Z,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

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CAS No. :4759-48-2MDL No. :MFCD00079542Formula :C20H28O2Boiling Point :-Linear Structure Formula :-InChI Key :SHGAZHPCJJ

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Introduction

CAS No. :	4759-48-2	MDL No. :	MFCD00079542
Formula :	C₂₀H₂₈O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SHGAZHPCJJPHSC-XFYACQKRSA-N
M.W :	300.44	Pubchem ID :	5282379
Synonyms :	13-cis-Retinoic acid;AGN 190013;Zenatane;Myorisan;Accutane;13-cis-Vitamin A Acid;13(Z)-Retinoic Acid	Chemical Name :	(2Z,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.28
TPSA :	37.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.68
Log Po/w (XLOGP3) :	6.3
Log Po/w (WLOGP) :	5.6
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	5.21
Consensus Log Po/w :	5.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.34
Solubility :	0.00137 mg/ml ; 0.00000455 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.87
Solubility :	0.0000403 mg/ml ; 0.000000134 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.205 mg/ml ; 0.000684 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.1

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P302+P352-P305+P351+P338-P308+P313	UN#:	2811
Hazard Statements:	H315-H319-H335-H360	Packing Group:	Ⅲ
GHS Pictogram:

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