2-Bromo-3,3,3-trifluoropropan-1-ol

Introduction

CAS No. :	311-86-4	MDL No. :	MFCD09763638
Formula :	C3H4BrF3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJNZCBUVTKMTNI-UHFFFAOYSA-N
M.W :	192.96	Pubchem ID :	534005
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	25.76
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.81 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	5.94 mg/ml ; 0.0308 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	6.1 mg/ml ; 0.0316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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