Pent-1-en-3-ol

Introduction

CAS No. :	616-25-1	MDL No. :	MFCD00004573
Formula :	C5H10O	Boiling Point :	-
Linear Structure Formula :	CH2CHCH(OH)CH2CH3	InChI Key :	VHVMXWZXFBOANQ-UHFFFAOYSA-N
M.W :	86.13	Pubchem ID :	12020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.84
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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	9.86 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	6.42 mg/ml ; 0.0745 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	28.1 mg/ml ; 0.327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1987
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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