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

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Chemoinformaics analysis of gamma-Cadinol


Physiochemical Properties
Molecular Weight 218.34 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 218.167 nRing 3
Solubility: LogS -4.076 nHRing 0
Solubility: LogP 3.558 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.485
Synth 5.726
Natural Product Likeliness 3.477
NR-PPAR-gamma 0.551
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 0.006
CACO-2 -4.571
Distribution
MDCK 0.0000218
BBB 0.934
PPB 0.551882
VDSS 2.473
Metabolism
FU 0.218527
CYP1A2-inh 0.086
CYP1A2-sub 0.269
CYP2c19-inh 0.109
CYP2c19-sub 0.742
CYP2c9-inh 0.133
CYP2c9-sub 0.325
CYP2d6-inh 0.05
CYP2d6-sub 0.511
CYP3a4-inh 0.408
CYP3a4-sub 0.257
Excretion
CL 15.724
T12 0.084
Toxicity
hERG 0.005
Ames 0.007
ROA 0.035
SkinSen 0.614
Carcinogencity 0.057
EI 0.904
Respiratory 0.948
NR-Aromatase 0.067
Antiviral Prediction
Antiviral Yes
Prediction 0.883098
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A database of all the medicinal plants having PAN India presence.
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