trans-2-Hexen-1-ol

Introduction

CAS No. :	928-95-0	MDL No. :	MFCD00002927
Formula :	C6H12O	Boiling Point :	-
Linear Structure Formula :	C3H7CHOHCHCH2	InChI Key :	ZCHHRLHTBGRGOT-SNAWJCMRSA-N
M.W :	100.16	Pubchem ID :	5318042
Synonyms :	(E)-Hex-2-en-1-ol;trans-Hex-2-en-1-ol

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.64
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	7.28 mg/ml ; 0.0727 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	3.82 mg/ml ; 0.0382 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	12.1 mg/ml ; 0.121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1987
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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