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

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Chemoinformaics analysis of 1(22),7(16)-diepoxy


Physiochemical Properties
Molecular Weight 444.744 nRot 0
Heavy Atom Molecular Weight 392.328 nRig 36
Exact Molecular Weight 444.397 nRing 5
Solubility: LogS -6.738 nHRing 2
Solubility: LogP 9.305 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 84 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 86.3772
nHD 0 BPOL 55.6388
Medicinal Chemistry Properties
QED 0.348
Synth 3.929
Natural Product Likeliness 0.291
NR-PPAR-gamma 0.751
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.005
HIA 0.003
CACO-2 -5.057
Distribution
MDCK 0.0000116
BBB 0.012
PPB 0.975107
VDSS 1.396
Metabolism
FU 0.019065
CYP1A2-inh 0.059
CYP1A2-sub 0.471
CYP2c19-inh 0.197
CYP2c19-sub 0.927
CYP2c9-inh 0.058
CYP2c9-sub 0.797
CYP2d6-inh 0.45
CYP2d6-sub 0.206
CYP3a4-inh 0.325
CYP3a4-sub 0.446
Excretion
CL 11.133
T12 0.008
Toxicity
hERG 0.945
Ames 0.056
ROA 0.197
SkinSen 0.972
Carcinogencity 0.103
EI 0.5
Respiratory 0.933
NR-Aromatase 0.194
Antiviral Prediction
Antiviral No
Prediction 0.66572
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