1-Hydroxymethyl-3-cyclopentene

Introduction

CAS No. :	25125-21-7	MDL No. :	MFCD04038630
Formula :	C6H10O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ADLKZHGHNJBOOC-UHFFFAOYSA-N
M.W :	98.14	Pubchem ID :	1514122
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.53
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	10.3 mg/ml ; 0.104 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	10.7 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.32
Solubility :	47.4 mg/ml ; 0.483 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P273-P301+P312+P330-P501	UN#:
Hazard Statements:	H302-H412	Packing Group:
GHS Pictogram:

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