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 9
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -2.116 nHRing 0
Solubility: LogP 2.338 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 0.521
Synth 4.468
Natural Product Likeliness 2.47
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.012
Pgp-sub 0
HIA 0.006
CACO-2 -4.618
Distribution
MDCK 0.0000222
BBB 0.654
PPB 0.765251
VDSS 0.938
Metabolism
FU 0.400539
CYP1A2-inh 0.042
CYP1A2-sub 0.906
CYP2c19-inh 0.447
CYP2c19-sub 0.927
CYP2c9-inh 0.082
CYP2c9-sub 0.767
CYP2d6-inh 0.01
CYP2d6-sub 0.551
CYP3a4-inh 0.083
CYP3a4-sub 0.378
Excretion
CL 11.416
T12 0.66
Toxicity
hERG 0.004
Ames 0.018
ROA 0.13
SkinSen 0.058
Carcinogencity 0.348
EI 0.932
Respiratory 0.973
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.927052
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