2,2,2-Trichloroethan-1-ol

Introduction

CAS No. :	115-20-8	MDL No. :	MFCD00004677
Formula :	C2H3Cl3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPWDGTGXUYRARH-UHFFFAOYSA-N
M.W :	149.40	Pubchem ID :	8259
Synonyms :	Trichloroethanol	Chemical Name :	2,2,2-Trichloroethan-1-ol

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.32
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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	3.8 mg/ml ; 0.0254 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	5.31 mg/ml ; 0.0355 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	3.87 mg/ml ; 0.0259 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3082
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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