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

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Chemoinformaics analysis of Pyracrenic acid


Physiochemical Properties
Molecular Weight 618.855 nRot 5
Heavy Atom Molecular Weight 564.423 nRig 35
Exact Molecular Weight 618.392 nRing 6
Solubility: LogS -4.343 nHRing 0
Solubility: LogP 7.292 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 99 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 45 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 5 APOL 105.949
nHD 3 BPOL 57.6452
Medicinal Chemistry Properties
QED 0.132
Synth 4.943
Natural Product Likeliness 2.66
NR-PPAR-gamma 0.961
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.022
Pgp-sub 0.001
HIA 0.005
CACO-2 -5.426
Distribution
MDCK 0.000022
BBB 0.046
PPB 1.00099
VDSS 0.432
Metabolism
FU 0.0332589
CYP1A2-inh 0.044
CYP1A2-sub 0.506
CYP2c19-inh 0.116
CYP2c19-sub 0.598
CYP2c9-inh 0.123
CYP2c9-sub 0.963
CYP2d6-inh 0.253
CYP2d6-sub 0.65
CYP3a4-inh 0.169
CYP3a4-sub 0.259
Excretion
CL 1.47
T12 0.301
Toxicity
hERG 0.14
Ames 0.004
ROA 0.065
SkinSen 0.933
Carcinogencity 0.01
EI 0.463
Respiratory 0.878
NR-Aromatase 0.436
Antiviral Prediction
Antiviral Yes
Prediction 0.843288
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A database of all the medicinal plants having PAN India presence.
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