(Z)-4,4,4-Trifluorobut-2-en-1-ol

Introduction

CAS No. :	83706-98-3	MDL No. :	MFCD03092907
Formula :	C4H5F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUTWQLLIVDODPQ-UPHRSURJSA-N
M.W :	126.08	Pubchem ID :	51051604
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.22
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	10.4 mg/ml ; 0.0828 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	14.1 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	28.6 mg/ml ; 0.227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P303+P361+P353-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P370+P378-P403-P403+P233-P403+P235-P405-P501	UN#:	1987
Hazard Statements:	H225-H302-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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