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

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Chemoinformaics analysis of annocherimolin


Physiochemical Properties
Molecular Weight 622.928 nRot 27
Heavy Atom Molecular Weight 556.4 nRig 11
Exact Molecular Weight 622.481 nRing 2
Solubility: LogS -4.582 nHRing 2
Solubility: LogP 7.372 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 110 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 1
No. of Carbon atom 37 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 111.412
nHD 4 BPOL 70.5517
Medicinal Chemistry Properties
QED 0.049
Synth 4.665
Natural Product Likeliness 1.413
NR-PPAR-gamma 0.906
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.725
HIA 0.133
CACO-2 -5.341
Distribution
MDCK 0.0000237
BBB 0.004
PPB 0.995727
VDSS 0.892
Metabolism
FU 0.0142644
CYP1A2-inh 0.025
CYP1A2-sub 0.483
CYP2c19-inh 0.053
CYP2c19-sub 0.054
CYP2c9-inh 0.072
CYP2c9-sub 0.972
CYP2d6-inh 0.012
CYP2d6-sub 0.194
CYP3a4-inh 0.148
CYP3a4-sub 0.021
Excretion
CL 5.875
T12 0.625
Toxicity
hERG 0.215
Ames 0.015
ROA 0.171
SkinSen 0.975
Carcinogencity 0.03
EI 0.014
Respiratory 0.233
NR-Aromatase 0.604
Antiviral Prediction
Antiviral No
Prediction 0.677264
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