2,2,3,3-Tetrafluoropropan-1-ol

Introduction

CAS No. :	76-37-9	MDL No. :	MFCD00004676
Formula :	C3H4F4O	Boiling Point :	-
Linear Structure Formula :	HCF2CF2CH2OH	InChI Key :	NBUKAOOFKZFCGD-UHFFFAOYSA-N
M.W :	132.06	Pubchem ID :	6441
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	17.94
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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	8.32 mg/ml ; 0.063 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	10.8 mg/ml ; 0.082 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.89
Solubility :	17.1 mg/ml ; 0.129 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P261-P305+P351+P338-P311	UN#:	1986
Hazard Statements:	H225-H319-H331	Packing Group:	Ⅲ
GHS Pictogram:

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