(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol

Introduction

CAS No. :	68-26-8	MDL No. :	MFCD00001552
Formula :	C20H30O	Boiling Point :	-
Linear Structure Formula :	C6H6(CH3)3CHCHCCH3CHCHCHCCH3CHCH2OH	InChI Key :	-
M.W :	286.45	Pubchem ID :	-
Synonyms :	Retinol;all-trans Retinol;Vafol;Testavol;Prepalin;Biosterol;Avibon;Aoral;Afaxin;Vitamin A1 Alcohol;NSC 122759;all-trans Vitamin A	Chemical Name :	(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	94.67
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.04
Log Po/w (XLOGP3) :	5.68
Log Po/w (WLOGP) :	5.51
Log Po/w (MLOGP) :	4.48
Log Po/w (SILICOS-IT) :	5.64
Consensus Log Po/w :	5.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00391 mg/ml ; 0.0000137 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.87
Solubility :	0.000386 mg/ml ; 0.00000135 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0676 mg/ml ; 0.000236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.28

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P273-P280-P302+P352-P305+P351+P338-P308+P313	UN#:	N/A
Hazard Statements:	H317-H319-H360-H413	Packing Group:	N/A
GHS Pictogram:

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