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

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Chemoinformaics analysis of d-pinene


Physiochemical Properties
Molecular Weight 136.238 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 8
Exact Molecular Weight 136.125 nRing 3
Solubility: LogS -4.662 nHRing 0
Solubility: LogP 4.125 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 27.3687
nHD 0 BPOL 16.0513
Medicinal Chemistry Properties
QED 0.449
Synth 4.273
Natural Product Likeliness 2.714
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -4.303
Distribution
MDCK 0.0000183
BBB 0.896
PPB 0.863375
VDSS 1.73
Metabolism
FU 0.125912
CYP1A2-inh 0.469
CYP1A2-sub 0.368
CYP2c19-inh 0.267
CYP2c19-sub 0.867
CYP2c9-inh 0.312
CYP2c9-sub 0.846
CYP2d6-inh 0.012
CYP2d6-sub 0.786
CYP3a4-inh 0.045
CYP3a4-sub 0.263
Excretion
CL 15.022
T12 0.114
Toxicity
hERG 0.006
Ames 0.002
ROA 0.021
SkinSen 0.158
Carcinogencity 0.056
EI 0.985
Respiratory 0.825
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.908033
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A database of all the medicinal plants having PAN India presence.
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