1,1,1-Trichloro-2-methylpropan-2-ol

Introduction

CAS No. :	57-15-8	MDL No. :	MFCD00004461
Formula :	C4H7Cl3O	Boiling Point :	-
Linear Structure Formula :	Cl3CC(OH)(CH3)2	InChI Key :	OSASVXMJTNOKOY-UHFFFAOYSA-N
M.W :	177.46	Pubchem ID :	5977
Synonyms :	Chloreton;Chloretone;Chlortran;Chlorbutol	Chemical Name :	1,1,1-Trichloro-2-methylpropan-2-ol

Physicochemical Properties

Num. heavy atoms :	8
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 :	36.97
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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.25 mg/ml ; 0.00703 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.47 mg/ml ; 0.00827 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.69 mg/ml ; 0.00951 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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