1-(Hydroxymethyl)cyclopropanol

Introduction

CAS No. :	42082-92-8	MDL No. :	MFCD11977309
Formula :	C4H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAQUXQVIOQVIKV-UHFFFAOYSA-N
M.W :	88.11	Pubchem ID :	15887890
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	21.59
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	-0.56
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.16
Solubility :	129.0 mg/ml ; 1.46 mol/l
Class :	Highly soluble
Log S (Ali) :	0.4
Solubility :	220.0 mg/ml ; 2.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.15
Solubility :	124.0 mg/ml ; 1.41 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P273-P243-P403	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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