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

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Chemoinformaics analysis of cleistanthin A


Physiochemical Properties
Molecular Weight 540.521 nRot 7
Heavy Atom Molecular Weight 512.297 nRig 32
Exact Molecular Weight 540.163 nRing 6
Solubility: LogS -4.868 nHRing 3
Solubility: LogP 2.49 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 39 No. of Aromatic Carbocycles 3
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 74.2522
nHD 1 BPOL 44.5818
Medicinal Chemistry Properties
QED 0.445
Synth 4.145
Natural Product Likeliness 1.334
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.933
Pgp-sub 0.273
HIA 0.004
CACO-2 -5.131
Distribution
MDCK 0.0000557
BBB 0.199
PPB 0.828341
VDSS 0.625
Metabolism
FU 0.0264481
CYP1A2-inh 0.052
CYP1A2-sub 0.98
CYP2c19-inh 0.031
CYP2c19-sub 0.548
CYP2c9-inh 0.03
CYP2c9-sub 0.726
CYP2d6-inh 0.526
CYP2d6-sub 0.882
CYP3a4-inh 0.791
CYP3a4-sub 0.444
Excretion
CL 10.495
T12 0.061
Toxicity
hERG 0.222
Ames 0.879
ROA 0.037
SkinSen 0.051
Carcinogencity 0.906
EI 0.02
Respiratory 0.438
NR-Aromatase 0.745
Antiviral Prediction
Antiviral Yes
Prediction 0.844363
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