4,4,4-Trifluorobutan-1-ol

Introduction

CAS No. :	461-18-7	MDL No. :	MFCD00041483
Formula :	C4H7F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKRFUGHXKNNIJO-UHFFFAOYSA-N
M.W :	128.09	Pubchem ID :	136307
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.69
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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.53

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 :	12.7 mg/ml ; 0.0993 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	15.8 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	5.51 mg/ml ; 0.0431 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

Signal Word:	Danger	Class:	3
Precautionary Statements:	P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302-H319	Packing Group:	Ⅲ
GHS Pictogram:

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