(7R,11R,E)-3,7,11,15-Tetramethylhexadec-2-en-1-ol

Introduction

CAS No. :	150-86-7	MDL No. :	MFCD00151280
Formula :	C20H40O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BOTWFXYSPFMFNR-PYDDKJGSSA-N
M.W :	296.53	Pubchem ID :	5280435
Synonyms :	(E)​-​Phytol;trans-Phytol	Chemical Name :	(7R,11R,E)-3,7,11,15-Tetramethylhexadec-2-en-1-ol

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	13
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.94
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.77
Log Po/w (XLOGP3) :	8.19
Log Po/w (WLOGP) :	6.36
Log Po/w (MLOGP) :	5.25
Log Po/w (SILICOS-IT) :	6.57
Consensus Log Po/w :	6.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.98
Solubility :	0.00031 mg/ml ; 0.00000105 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.47
Solubility :	0.000000994 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.000906 mg/ml ; 0.00000305 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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