2-Cyclopropylethanol

Introduction

CAS No. :	2566-44-1	MDL No. :	MFCD00040762
Formula :	C5H10O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LUNMJRJMSXZSLC-UHFFFAOYSA-N
M.W :	86.13	Pubchem ID :	137642
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.2
TPSA :	20.23 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.88
Solubility :	11.4 mg/ml ; 0.132 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	8.15 mg/ml ; 0.0946 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.61
Solubility :	21.2 mg/ml ; 0.247 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:	P261-P305+P351+P338	UN#:	1987
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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