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

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Chemoinformaics analysis of Cycloaltilisin


Physiochemical Properties
Molecular Weight 450.487 nRot 4
Heavy Atom Molecular Weight 424.279 nRig 24
Exact Molecular Weight 450.168 nRing 4
Solubility: LogS -3.187 nHRing 2
Solubility: LogP 5.664 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 66.3706
nHD 3 BPOL 32.1594
Medicinal Chemistry Properties
QED 0.451
Synth 3.871
Natural Product Likeliness 2.357
NR-PPAR-gamma 0.91
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.655
Pgp-sub 0.986
HIA 0.288
CACO-2 -4.938
Distribution
MDCK 0.00000953
BBB 0.001
PPB 0.800431
VDSS 0.803
Metabolism
FU 0.165368
CYP1A2-inh 0.243
CYP1A2-sub 0.761
CYP2c19-inh 0.89
CYP2c19-sub 0.066
CYP2c9-inh 0.892
CYP2c9-sub 0.934
CYP2d6-inh 0.481
CYP2d6-sub 0.263
CYP3a4-inh 0.209
CYP3a4-sub 0.158
Excretion
CL 3.019
T12 0.276
Toxicity
hERG 0.005
Ames 0.664
ROA 0.648
SkinSen 0.453
Carcinogencity 0.04
EI 0.639
Respiratory 0.682
NR-Aromatase 0.954
Antiviral Prediction
Antiviral Yes
Prediction 0.780269
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A database of all the medicinal plants having PAN India presence.
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