1,1,1-Trichloro-2-methyl-2-propanol Hemihydrate

Introduction

CAS No. :	6001-64-5	MDL No. :	MFCD02179352
Formula :	C8H16Cl6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRWLCXJYIMRJIN-UHFFFAOYSA-N
M.W :	372.93	Pubchem ID :	5284505
Synonyms :		Chemical Name :	1,1,1-Trichloro-2-methyl-2-propanol Hemihydrate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	76.98
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0201 mg/ml ; 0.0000538 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.3
Solubility :	0.0187 mg/ml ; 0.0000502 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	3.55 mg/ml ; 0.00951 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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