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

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Chemoinformaics analysis of Isocyclamin


Physiochemical Properties
Molecular Weight 1223.36 nRot 14
Heavy Atom Molecular Weight 1128.61 nRig 60
Exact Molecular Weight 1222.6 nRing 11
Solubility: LogS -3.021 nHRing 6
Solubility: LogP -0.125 No. of Aliphatic Rings 11
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 179 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 85 No. of Aromatic Carbocycles 0
nHetero 27 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 5
No. of Hydrogen atom 94 No. of Saturated Hetero Cycles 6
No. of Carbon atom 58 No. of Saturated Rings 11
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 27 No. of Arom Bond 0
nHA 27 APOL 181.193
nHD 15 BPOL 114.265
Medicinal Chemistry Properties
QED 0.058
Synth 7.363
Natural Product Likeliness 2.172
NR-PPAR-gamma 0.395
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.011
Pgp-sub 0.998
HIA 1
CACO-2 -6.464
Distribution
MDCK 0.0000867
BBB 0.273
PPB 0.412534
VDSS 0.029
Metabolism
FU 0.23956
CYP1A2-inh 0
CYP1A2-sub 0.942
CYP2c19-inh 0
CYP2c19-sub 0.065
CYP2c9-inh 0
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.012
CYP3a4-inh 0.098
CYP3a4-sub 0.002
Excretion
CL -0.415
T12 0.833
Toxicity
hERG 0.42
Ames 0.062
ROA 0.054
SkinSen 0.879
Carcinogencity 0.018
EI 0.009
Respiratory 0.762
NR-Aromatase 0.854
Antiviral Prediction
Antiviral Yes
Prediction 0.875005
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A database of all the medicinal plants having PAN India presence.
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