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

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Chemoinformaics analysis of (-)-Fenchone


Physiochemical Properties
Molecular Weight 152.237 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 17
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -5.309 nHRing 0
Solubility: LogP 4.113 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 28.1707
nHD 0 BPOL 16.9193
Medicinal Chemistry Properties
QED 0.537
Synth 2.868
Natural Product Likeliness 1.819
NR-PPAR-gamma 0.163
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.026
HIA 0.019
CACO-2 -4.755
Distribution
MDCK 0.0000214
BBB 0.014
PPB 0.766565
VDSS 1.2
Metabolism
FU 0.155201
CYP1A2-inh 0.964
CYP1A2-sub 0.748
CYP2c19-inh 0.936
CYP2c19-sub 0.184
CYP2c9-inh 0.804
CYP2c9-sub 0.814
CYP2d6-inh 0.64
CYP2d6-sub 0.584
CYP3a4-inh 0.603
CYP3a4-sub 0.188
Excretion
CL 14.09
T12 0.379
Toxicity
hERG 0.022
Ames 0.111
ROA 0.37
SkinSen 0.193
Carcinogencity 0.827
EI 0.061
Respiratory 0.949
NR-Aromatase 0.827
Antiviral Prediction
Antiviral No
Prediction 0.927052
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