AS101

Introduction

CAS No. :	106566-58-9	MDL No. :	MFCD01682758
Formula :	C2H8Cl3NO2Te	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	312.05	Pubchem ID :	-
Synonyms :	AS101	Chemical Name :	AS101

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.28
TPSA :	34.14 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	-9.04
Log Po/w (MLOGP) :	-4.73
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	-1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.538 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (Ali) :	-1.9
Solubility :	3.95 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.96 mg/ml ; 0.00627 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.4

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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