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

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Chemoinformaics analysis of alpha-Amyrenone


Physiochemical Properties
Molecular Weight 424.713 nRot 0
Heavy Atom Molecular Weight 376.329 nRig 27
Exact Molecular Weight 424.371 nRing 5
Solubility: LogS -6.744 nHRing 0
Solubility: LogP 7.358 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 0.358
Synth 4.676
Natural Product Likeliness 3.259
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.245
Pgp-sub 0
HIA 0.015
CACO-2 -5.045
Distribution
MDCK 0.00000648
BBB 0.689
PPB 0.999017
VDSS 1.909
Metabolism
FU 0.0196112
CYP1A2-inh 0.032
CYP1A2-sub 0.674
CYP2c19-inh 0.083
CYP2c19-sub 0.98
CYP2c9-inh 0.119
CYP2c9-sub 0.472
CYP2d6-inh 0.073
CYP2d6-sub 0.661
CYP3a4-inh 0.309
CYP3a4-sub 0.86
Excretion
CL 17.863
T12 0.022
Toxicity
hERG 0.002
Ames 0.012
ROA 0.414
SkinSen 0.01
Carcinogencity 0.069
EI 0.384
Respiratory 0.978
NR-Aromatase 0.81
Antiviral Prediction
Antiviral No
Prediction 0.623989
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A database of all the medicinal plants having PAN India presence.
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