3,3-Difluorocyclobutanol

Introduction

CAS No. :	637031-88-0	MDL No. :	MFCD18791191
Formula :	C4H6F2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BFLCYDVYEGKWSQ-UHFFFAOYSA-N
M.W :	108.09	Pubchem ID :	22500954
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	20.53
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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	10.9 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	18.1 mg/ml ; 0.168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	23.4 mg/ml ; 0.216 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P301+P312+P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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