(S,E)-4-(3,7-Dimethyl-3-vinylocta-1,6-dien-1-yl)phenol

Introduction

CAS No. :	10309-37-2	MDL No. :
Formula :	C18H24O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFYJSSARVMHQJB-QIXNEVBVSA-N
M.W :	256.38	Pubchem ID :	5468522
Synonyms :	(S)-(+)-Bakuchiol	Chemical Name :	(S,E)-4-(3,7-Dimethyl-3-vinylocta-1,6-dien-1-yl)phenol

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.42
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	6.12
Log Po/w (WLOGP) :	5.24
Log Po/w (MLOGP) :	4.59
Log Po/w (SILICOS-IT) :	5.1
Consensus Log Po/w :	4.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00193 mg/ml ; 0.00000754 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.33
Solubility :	0.000121 mg/ml ; 0.000000471 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.00865 mg/ml ; 0.0000337 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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