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

Introduction

CAS No. :	116-31-4	MDL No. :	MFCD00001550
Formula :	C20H28O	Boiling Point :	-
Linear Structure Formula :	C6H6CH3(CH3)2CHCHCCH3CHCHCHCCH3CHCHO	InChI Key :	NCYCYZXNIZJOKI-OVSJKPMPSA-N
M.W :	284.44	Pubchem ID :	638015
Synonyms :	trans-Retinal;Retinaldehyde;NSC 626581;NSC 122757;Retinal;Retinene;Vitamin A aldehyde	Chemical Name :	(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.71
TPSA :	17.07 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) :	-3.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.96
Log Po/w (XLOGP3) :	6.24
Log Po/w (WLOGP) :	5.72
Log Po/w (MLOGP) :	4.39
Log Po/w (SILICOS-IT) :	5.95
Consensus Log Po/w :	5.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.2
Solubility :	0.00178 mg/ml ; 0.00000624 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.38
Solubility :	0.000117 mg/ml ; 0.000000412 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.051 mg/ml ; 0.000179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H315	Packing Group:	N/A
GHS Pictogram:

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