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Plant List having: Tris (1,3-dichloro isopropyl) phosphae | 1 | Cuscuta reflexa |
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Details of : Tris (1,3-dichloro isopropyl) phosphae
Canonical Smiles : C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl
Inchi Key : ASLWPAWFJZFCKF-UHFFFAOYSA-N
IUPAC : tris(1,3-dichloropropan-2-yl) phosphate
Pubchem ID : 26177
Smiles : O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 427.88
Volume : 310.475
Density : 1.378
nHA : 4
nHD : 0
nRot : 12
nRing : 0
Max Ring : 0
nHet: 11
fChar : 0
nRig : 1
Flexibility : 12
Stereo Centers : 0
TPSA : 44.76
logS : -4.922
logP: 3.316
logD7.4 : 2.741
ABSORPTION
Caco-2 Permeability : -5.222
MDCK Permeability : 0.0000647649
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.001
F20% : 0.005
F30% : 0.003
DISTRIBUTION
PPB : 0.975081
VD : 0.944
BBB Penetration : 0.005
Fu : 0.0269445
METABOLISM
CYP 1A2 inhibitor : 0.16
CYP 1A2 substrate : 0.944
CYP 2C19 inhibitor : 0.838
CYP 2C19 substrate : 0.781
CYP 2C9 inhibitor : 0.879
CYP 2C9 substrate : 0.435
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.191
CYP 3A4 inhibitor : 0.069
CYP 3A4 substrate : 0.182
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MEDICINAL CHEMISTRY
QED : 0.333
SAscore : 3.994
Fsp : 1
MCE-18 : 0
NPscore : 0.197
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.208
H-HT : 0.963
DILI : 0.145
AMES Toxicity : 0.992
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.693
Skin Sensitization : 0.19
Carcinogencity : 0.922
Eye Corrosion : 0.677
Eye Irritation : 0.496
Respiratory Toxicity : 0.965
Bioconcentration Factor : 1.129
IGC50 : 4.849
LC50FM : 4.762
LC50DM : 4.4
NR-AR : 0.08
NR-AR-LBD: 0.007
NR-AhR : 0.231
NR-Aromatase : 0.964
NR-ER : 0.124
NR-ER-LBD : 0.792
NR-PPAR-gamma : 0.026
SR-ARE : 0.215
SR-ATAD5 : 0.004
SR-HSE : 0.009
SR-MMP : 0.651
SR-p53 : 0.206
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.365
t1/2 : 0.944
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