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

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Chemoinformaics analysis of Acrorepiolide


Physiochemical Properties
Molecular Weight 364.394 nRot 3
Heavy Atom Molecular Weight 340.202 nRig 20
Exact Molecular Weight 364.152 nRing 3
Solubility: LogS -2.487 nHRing 1
Solubility: LogP 0.478 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 53.347
nHD 3 BPOL 29.285
Medicinal Chemistry Properties
QED 0.374
Synth 5.079
Natural Product Likeliness 3.636
NR-PPAR-gamma 0.42
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.787
CACO-2 -5.148
Distribution
MDCK 0.000326348
BBB 0.738
PPB 0.49362
VDSS 0.507
Metabolism
FU 0.557332
CYP1A2-inh 0.023
CYP1A2-sub 0.054
CYP2c19-inh 0.011
CYP2c19-sub 0.066
CYP2c9-inh 0.026
CYP2c9-sub 0.049
CYP2d6-inh 0.004
CYP2d6-sub 0.119
CYP3a4-inh 0.039
CYP3a4-sub 0.208
Excretion
CL 5.754
T12 0.334
Toxicity
hERG 0.01
Ames 0.013
ROA 0.956
SkinSen 0.123
Carcinogencity 0.55
EI 0.023
Respiratory 0.76
NR-Aromatase 0.028
Antiviral Prediction
Antiviral Yes
Prediction 0.655035
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A database of all the medicinal plants having PAN India presence.
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