3,3,3-Trifluoropropan-1-ol

Introduction

CAS No. :	2240-88-2	MDL No. :	MFCD00190649
Formula :	C3H5F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDBGBTNNPRCVND-UHFFFAOYSA-N
M.W :	114.07	Pubchem ID :	137512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	17.89
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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	24.9 mg/ml ; 0.218 mol/l
Class :	Very soluble
Log S (Ali) :	-0.38
Solubility :	47.5 mg/ml ; 0.416 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	13.0 mg/ml ; 0.114 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-P280-P301+P330+P331-P302+P352-P304+P312-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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