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

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Chemoinformaics analysis of Acoforine


Physiochemical Properties
Molecular Weight 491.669 nRot 8
Heavy Atom Molecular Weight 446.309 nRig 25
Exact Molecular Weight 491.325 nRing 6
Solubility: LogS -4.229 nHRing 1
Solubility: LogP 3.135 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 45 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 7 APOL 82.6777
nHD 0 BPOL 56.4023
Medicinal Chemistry Properties
QED 0.483
Synth 7.118
Natural Product Likeliness 3.421
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.9
Pgp-sub 0.98
HIA 0.008
CACO-2 -5.268
Distribution
MDCK 0.0000691
BBB 0.052
PPB 0.222371
VDSS 1.324
Metabolism
FU 0.482015
CYP1A2-inh 0.01
CYP1A2-sub 0.942
CYP2c19-inh 0.005
CYP2c19-sub 0.827
CYP2c9-inh 0.004
CYP2c9-sub 0.009
CYP2d6-inh 0.034
CYP2d6-sub 0.245
CYP3a4-inh 0.388
CYP3a4-sub 0.653
Excretion
CL 9.204
T12 0.248
Toxicity
hERG 0.581
Ames 0.008
ROA 0.794
SkinSen 0.32
Carcinogencity 0.084
EI 0.011
Respiratory 0.981
NR-Aromatase 0.237
Antiviral Prediction
Antiviral Yes
Prediction 0.753071
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A database of all the medicinal plants having PAN India presence.
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