Bis[3,4,6-trichloro-2-(pentyloxycarbonyl)phenyl] Oxalate

Introduction

CAS No. :	30431-54-0	MDL No. :	MFCD00191674
Formula :	C26H24Cl6O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZZLVFUOAYMTHA-UHFFFAOYSA-N
M.W :	677.18	Pubchem ID :	93137
Synonyms :		Chemical Name :	Bis[3,4,6-trichloro-2-(pentyloxycarbonyl)phenyl] Oxalate

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	17
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	155.23
TPSA :	105.2 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.4
Log Po/w (XLOGP3) :	10.58
Log Po/w (WLOGP) :	8.81
Log Po/w (MLOGP) :	6.43
Log Po/w (SILICOS-IT) :	9.61
Consensus Log Po/w :	8.17

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.8
Solubility :	0.000000106 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (Ali) :	-12.74
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.97
Solubility :	0.0000000073 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.97

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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