1,3-Dichloro-2,2-dimethoxypropane

Introduction

CAS No. :	6626-57-9	MDL No. :	MFCD00130264
Formula :	C5H10Cl2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DCCLFWPTDCYHBZ-UHFFFAOYSA-N
M.W :	173.04	Pubchem ID :	245868
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.95
TPSA :	18.46 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	7.99 mg/ml ; 0.0462 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	14.7 mg/ml ; 0.0851 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	1.04 mg/ml ; 0.00601 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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