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

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Chemoinformaics analysis of Calotropagenin


Physiochemical Properties
Molecular Weight 404.503 nRot 2
Heavy Atom Molecular Weight 372.247 nRig 26
Exact Molecular Weight 404.22 nRing 5
Solubility: LogS -3.51 nHRing 1
Solubility: LogP 1.322 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 61 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 64.5594
nHD 3 BPOL 35.5746
Medicinal Chemistry Properties
QED 0.564
Synth 5.088
Natural Product Likeliness 2.952
NR-PPAR-gamma 0.751
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.041
HIA 0.835
CACO-2 -5.172
Distribution
MDCK 0.00000995
BBB 0.98
PPB 0.75605
VDSS 0.871
Metabolism
FU 0.0970172
CYP1A2-inh 0.009
CYP1A2-sub 0.321
CYP2c19-inh 0.008
CYP2c19-sub 0.254
CYP2c9-inh 0.022
CYP2c9-sub 0.764
CYP2d6-inh 0.025
CYP2d6-sub 0.223
CYP3a4-inh 0.548
CYP3a4-sub 0.113
Excretion
CL 16.56
T12 0.123
Toxicity
hERG 0.061
Ames 0.022
ROA 0.944
SkinSen 0.225
Carcinogencity 0.386
EI 0.01
Respiratory 0.872
NR-Aromatase 0.736
Antiviral Prediction
Antiviral Yes
Prediction 0.692301
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