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

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Chemoinformaics analysis of Sclareolide


Physiochemical Properties
Molecular Weight 250.382 nRot 0
Heavy Atom Molecular Weight 224.174 nRig 16
Exact Molecular Weight 250.193 nRing 3
Solubility: LogS -5.292 nHRing 1
Solubility: LogP 4.34 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 45.6606
nHD 0 BPOL 28.6874
Medicinal Chemistry Properties
QED 0.609
Synth 3.941
Natural Product Likeliness 3.046
NR-PPAR-gamma 0.035
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.778
Pgp-sub 0
HIA 0.005
CACO-2 -4.806
Distribution
MDCK 0.0000207
BBB 0.386
PPB 0.923989
VDSS 0.734
Metabolism
FU 0.190358
CYP1A2-inh 0.065
CYP1A2-sub 0.382
CYP2c19-inh 0.171
CYP2c19-sub 0.922
CYP2c9-inh 0.291
CYP2c9-sub 0.279
CYP2d6-inh 0.01
CYP2d6-sub 0.604
CYP3a4-inh 0.177
CYP3a4-sub 0.296
Excretion
CL 14.804
T12 0.186
Toxicity
hERG 0.012
Ames 0.011
ROA 0.05
SkinSen 0.339
Carcinogencity 0.052
EI 0.496
Respiratory 0.949
NR-Aromatase 0.064
Antiviral Prediction
Antiviral Yes
Prediction 0.829084
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A database of all the medicinal plants having PAN India presence.
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