Cyclobutanol

Introduction

CAS No. :	2919-23-5	MDL No. :	MFCD00001318
Formula :	C4H8O	Boiling Point :	-
Linear Structure Formula :	(CH2)3CHOH	InChI Key :	KTHXBEHDVMTNOH-UHFFFAOYSA-N
M.W :	72.11	Pubchem ID :	76218
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	20.39
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	0.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	19.4 mg/ml ; 0.269 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	26.0 mg/ml ; 0.361 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	65.2 mg/ml ; 0.904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210	UN#:	1987
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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