67914-86-7 (cis-2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl me

Introduction

CAS No. :	67914-86-7	MDL No. :	MFCD06410887
Formula :	C14H15Cl2N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	408.26	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.43
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.81
TPSA :	100.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.154 mg/ml ; 0.000378 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.124 mg/ml ; 0.000304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.0095 mg/ml ; 0.0000233 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.05

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

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