(cis-2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesul

Introduction

CAS No. :	134071-44-6	MDL No. :	MFCD07367827
Formula :	C21H20Cl2N2O5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	483.37	Pubchem ID :	-
Synonyms :		Chemical Name :	(cis-2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.29
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	115.83
TPSA :	88.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	5.14
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	3.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.69
Solubility :	0.000984 mg/ml ; 0.00000204 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.19
Solubility :	0.000309 mg/ml ; 0.00000064 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.45
Solubility :	0.0000172 mg/ml ; 0.0000000356 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.46

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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