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

Introduction

CAS No. :	127-47-9	MDL No. :	MFCD00019413
Formula :	C22H32O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGNJRVVDBSJHIZ-QHLGVNSISA-N
M.W :	328.49	Pubchem ID :	638034
Synonyms :	Retinol acetate;Vitamin A acetate;Ro 1-5275;NSC 122760;NSC 122045	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-yl acetate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.41
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.35
Log Po/w (XLOGP3) :	6.25
Log Po/w (WLOGP) :	6.08
Log Po/w (MLOGP) :	4.72
Log Po/w (SILICOS-IT) :	6.2
Consensus Log Po/w :	5.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.35
Solubility :	0.00146 mg/ml ; 0.00000445 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.59
Solubility :	0.0000846 mg/ml ; 0.000000258 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.0182 mg/ml ; 0.0000553 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.21

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P281-P308+P313-P403-P501	UN#:	3082
Hazard Statements:	H360-H411	Packing Group:	Ⅲ
GHS Pictogram:

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