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

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Chemoinformaics analysis of 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 -4.231 nHRing 0
Solubility: LogP 4.068 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 4.501
Natural Product Likeliness 2.493
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.033
Pgp-sub 0
HIA 0.003
CACO-2 -4.469
Distribution
MDCK 0.0000217
BBB 0.616
PPB 0.950215
VDSS 3.32
Metabolism
FU 0.0331852
CYP1A2-inh 0.729
CYP1A2-sub 0.785
CYP2c19-inh 0.375
CYP2c19-sub 0.89
CYP2c9-inh 0.191
CYP2c9-sub 0.828
CYP2d6-inh 0.018
CYP2d6-sub 0.598
CYP3a4-inh 0.021
CYP3a4-sub 0.257
Excretion
CL 13.866
T12 0.116
Toxicity
hERG 0.004
Ames 0.002
ROA 0.019
SkinSen 0.338
Carcinogencity 0.104
EI 0.985
Respiratory 0.526
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.903033
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