Pent-4-en-1-ol

Introduction

CAS No. :	821-09-0	MDL No. :	MFCD00002975
Formula :	C5H10O	Boiling Point :	-
Linear Structure Formula :	HOCH2CH2CH2CHCH2	InChI Key :	LQAVWYMTUMSFBE-UHFFFAOYSA-N
M.W :	86.13	Pubchem ID :	13181
Synonyms :	Pent-4-en-1-ol	Chemical Name :	Pent-4-en-1-ol

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	13.5 mg/ml ; 0.156 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	8.35 mg/ml ; 0.0969 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.86
Solubility :	11.9 mg/ml ; 0.138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine