3,7,11-Trimethyldodeca-2,6,10-trien-1-ol

Introduction

CAS No. :	4602-84-0	MDL No. :	MFCD00002918
Formula :	C15H26O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	222.37	Pubchem ID :	-
Synonyms :	Farnesyl Alcohol;NSC 60597;HSDB 445;FCI 119a	Chemical Name :	3,7,11-Trimethyldodeca-2,6,10-trien-1-ol

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	7
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.96
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) :	-3.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	5.42
Log Po/w (WLOGP) :	4.4
Log Po/w (MLOGP) :	3.86
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	4.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.015 mg/ml ; 0.0000674 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.6
Solubility :	0.000558 mg/ml ; 0.00000251 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.156 mg/ml ; 0.0007 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.17

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3082
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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