1,1-Dichloro-3,3-dimethylbutan-2-one

Introduction

CAS No. :	22591-21-5	MDL No. :	MFCD00069423
Formula :	C6H10Cl2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDWZXMQIEHAAQT-UHFFFAOYSA-N
M.W :	169.05	Pubchem ID :	31432
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.49
TPSA :	17.07 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) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.599 mg/ml ; 0.00354 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.336 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.822 mg/ml ; 0.00486 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P301+P312+P330-P304+P340+P311-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H302-H331	Packing Group:	Ⅲ
GHS Pictogram:

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