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

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Chemoinformaics analysis of Caoutchouc


Physiochemical Properties
Molecular Weight 68.119 nRot 1
Heavy Atom Molecular Weight 60.055 nRig 2
Exact Molecular Weight 68.0626 nRing 0
Solubility: LogS -2.19 nHRing 0
Solubility: LogP 2.244 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 13.6843
nHD 0 BPOL 8.02566
Medicinal Chemistry Properties
QED 0.411
Synth 3.033
Natural Product Likeliness 1.723
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.274
Distribution
MDCK 0.0000439
BBB 0.965
PPB 0.586822
VDSS 1.829
Metabolism
FU 0.516216
CYP1A2-inh 0.363
CYP1A2-sub 0.533
CYP2c19-inh 0.05
CYP2c19-sub 0.871
CYP2c9-inh 0.012
CYP2c9-sub 0.286
CYP2d6-inh 0.008
CYP2d6-sub 0.763
CYP3a4-inh 0.008
CYP3a4-sub 0.239
Excretion
CL 9.037
T12 0.783
Toxicity
hERG 0.009
Ames 0.1
ROA 0.877
SkinSen 0.903
Carcinogencity 0.867
EI 0.994
Respiratory 0.963
NR-Aromatase 0.098
Antiviral Prediction
Antiviral No
Prediction 0.956861
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A database of all the medicinal plants having PAN India presence.
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