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

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Chemoinformaics analysis of Hopenone II


Physiochemical Properties
Molecular Weight 424.713 nRot 1
Heavy Atom Molecular Weight 376.329 nRig 26
Exact Molecular Weight 424.371 nRing 5
Solubility: LogS -6.256 nHRing 0
Solubility: LogP 6.386 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 82.9081
nHD 0 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.386
Synth 4.625
Natural Product Likeliness 3.087
NR-PPAR-gamma 0.257
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.368
Pgp-sub 0
HIA 0.01
CACO-2 -5.183
Distribution
MDCK 0.00000956
BBB 0.026
PPB 0.932161
VDSS 1.385
Metabolism
FU 0.0135886
CYP1A2-inh 0.047
CYP1A2-sub 0.653
CYP2c19-inh 0.132
CYP2c19-sub 0.98
CYP2c9-inh 0.138
CYP2c9-sub 0.831
CYP2d6-inh 0.096
CYP2d6-sub 0.665
CYP3a4-inh 0.408
CYP3a4-sub 0.912
Excretion
CL 5.936
T12 0.184
Toxicity
hERG 0.004
Ames 0.004
ROA 0.028
SkinSen 0.138
Carcinogencity 0.012
EI 0.882
Respiratory 0.963
NR-Aromatase 0.411
Antiviral Prediction
Antiviral No
Prediction 0.626814
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