OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Torquatone


Physiochemical Properties
Molecular Weight 280.364 nRot 6
Heavy Atom Molecular Weight 256.172 nRig 24
Exact Molecular Weight 280.167 nRing 1
Solubility: LogS -6.668 nHRing 0
Solubility: LogP 7.031 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 45.931
nHD 0 BPOL 30.153
Medicinal Chemistry Properties
QED 0.393
Synth 5.432
Natural Product Likeliness 3.239
NR-PPAR-gamma 0.187
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.091
Pgp-sub 0
HIA 0.047
CACO-2 -5.097
Distribution
MDCK 0.00000875
BBB 0.325
PPB 0.98448
VDSS 1.386
Metabolism
FU 0.0220207
CYP1A2-inh 0.024
CYP1A2-sub 0.627
CYP2c19-inh 0.078
CYP2c19-sub 0.976
CYP2c9-inh 0.111
CYP2c9-sub 0.695
CYP2d6-inh 0.163
CYP2d6-sub 0.877
CYP3a4-inh 0.439
CYP3a4-sub 0.712
Excretion
CL 12.373
T12 0.022
Toxicity
hERG 0.016
Ames 0.029
ROA 0.369
SkinSen 0.036
Carcinogencity 0.079
EI 0.31
Respiratory 0.964
NR-Aromatase 0.385
Antiviral Prediction
Antiviral Yes
Prediction 0.740648
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A database of all the medicinal plants having PAN India presence.
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