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

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Chemoinformaics analysis of Isoreptanthrin


Physiochemical Properties
Molecular Weight 598.604 nRot 7
Heavy Atom Molecular Weight 568.364 nRig 32
Exact Molecular Weight 598.184 nRing 6
Solubility: LogS -5.822 nHRing 0
Solubility: LogP 6.557 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 6
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 28
No. of Oxygen atom 10 No. of Arom Bond 32
nHA 10 APOL 84.8038
nHD 4 BPOL 40.5122
Medicinal Chemistry Properties
QED 0.145
Synth 3.212
Natural Product Likeliness 1.378
NR-PPAR-gamma 0.168
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.546
Pgp-sub 0.167
HIA 0.463
CACO-2 -5.753
Distribution
MDCK 0.0000322
BBB 0
PPB 0.739535
VDSS 0.378
Metabolism
FU 0.335982
CYP1A2-inh 0.385
CYP1A2-sub 0.973
CYP2c19-inh 0.333
CYP2c19-sub 0.16
CYP2c9-inh 0.538
CYP2c9-sub 0.931
CYP2d6-inh 0.009
CYP2d6-sub 0.901
CYP3a4-inh 0.108
CYP3a4-sub 0.204
Excretion
CL 5.547
T12 0.279
Toxicity
hERG 0.094
Ames 0.247
ROA 0.269
SkinSen 0.896
Carcinogencity 0.027
EI 0.918
Respiratory 0.257
NR-Aromatase 0.915
Antiviral Prediction
Antiviral Yes
Prediction 0.854677
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A database of all the medicinal plants having PAN India presence.
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