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Chemoinformaics analysis of Trichilin-D


Physiochemical Properties
Molecular Weight 658.741 nRot 6
Heavy Atom Molecular Weight 612.373 nRig 35
Exact Molecular Weight 658.299 nRing 7
Solubility: LogS -4.43 nHRing 3
Solubility: LogP 2.474 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 93 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 47 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 2
No. of Carbon atom 35 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 12 No. of Arom Bond 5
nHA 12 APOL 98.7465
nHD 2 BPOL 60.0355
Medicinal Chemistry Properties
QED 0.26
Synth 7.17
Natural Product Likeliness 3.243
NR-PPAR-gamma 0.93
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.99
HIA 0.636
CACO-2 -5.324
Distribution
MDCK 0.0000761
BBB 0.572
PPB 0.567894
VDSS 1.198
Metabolism
FU 0.412485
CYP1A2-inh 0.003
CYP1A2-sub 0.075
CYP2c19-inh 0.005
CYP2c19-sub 0.168
CYP2c9-inh 0.047
CYP2c9-sub 0.026
CYP2d6-inh 0.025
CYP2d6-sub 0.109
CYP3a4-inh 0.573
CYP3a4-sub 0.474
Excretion
CL 7.174
T12 0.025
Toxicity
hERG 0.05
Ames 0.047
ROA 0.978
SkinSen 0.02
Carcinogencity 0.088
EI 0.007
Respiratory 0.979
NR-Aromatase 0.553
Antiviral Prediction
Antiviral Yes
Prediction 0.928357
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