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

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Chemoinformaics analysis of alpha-Chamigrene


Physiochemical Properties
Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 12
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -5.768 nHRing 0
Solubility: LogP 5.922 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.494
Synth 4.267
Natural Product Likeliness 3.149
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.471
Pgp-sub 0
HIA 0.003
CACO-2 -4.433
Distribution
MDCK 0.0000115
BBB 0.092
PPB 0.96971
VDSS 4.952
Metabolism
FU 0.038546
CYP1A2-inh 0.509
CYP1A2-sub 0.459
CYP2c19-inh 0.62
CYP2c19-sub 0.916
CYP2c9-inh 0.441
CYP2c9-sub 0.894
CYP2d6-inh 0.027
CYP2d6-sub 0.489
CYP3a4-inh 0.291
CYP3a4-sub 0.203
Excretion
CL 11.473
T12 0.06
Toxicity
hERG 0.014
Ames 0.006
ROA 0.091
SkinSen 0.101
Carcinogencity 0.807
EI 0.964
Respiratory 0.941
NR-Aromatase 0.467
Antiviral Prediction
Antiviral Yes
Prediction 0.882931
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A database of all the medicinal plants having PAN India presence.
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