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

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Chemoinformaics analysis of Scandenolide


Physiochemical Properties
Molecular Weight 334.324 nRot 1
Heavy Atom Molecular Weight 316.18 nRig 22
Exact Molecular Weight 334.105 nRing 4
Solubility: LogS -2.629 nHRing 3
Solubility: LogP 1.186 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 46.0063
nHD 0 BPOL 27.6057
Medicinal Chemistry Properties
QED 0.477
Synth 6.026
Natural Product Likeliness 2.571
NR-PPAR-gamma 0.98
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.056
CACO-2 -5.199
Distribution
MDCK 0.0000285
BBB 0.3
PPB 0.88964
VDSS 0.658
Metabolism
FU 0.126772
CYP1A2-inh 0.028
CYP1A2-sub 0.135
CYP2c19-inh 0.022
CYP2c19-sub 0.79
CYP2c9-inh 0.12
CYP2c9-sub 0.267
CYP2d6-inh 0.007
CYP2d6-sub 0.203
CYP3a4-inh 0.08
CYP3a4-sub 0.412
Excretion
CL 11.94
T12 0.338
Toxicity
hERG 0.002
Ames 0.107
ROA 0.961
SkinSen 0.269
Carcinogencity 0.559
EI 0.031
Respiratory 0.852
NR-Aromatase 0.73
Antiviral Prediction
Antiviral Yes
Prediction 0.761003
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A database of all the medicinal plants having PAN India presence.
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