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

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Chemoinformaics analysis of 21-Oxogelsemine


Physiochemical Properties
Molecular Weight 336.391 nRot 1
Heavy Atom Molecular Weight 316.231 nRig 1
Exact Molecular Weight 336.147 nRing 6
Solubility: LogS -2.511 nHRing 3
Solubility: LogP 3.278 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 45 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 51.3419
nHD 1 BPOL 25.8161
Medicinal Chemistry Properties
QED 0.517
Synth 1.807
Natural Product Likeliness 0.934
NR-PPAR-gamma 0.911
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.681
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.428
Distribution
MDCK 0.0000174
BBB 0.997
PPB 0.855473
VDSS 0.791
Metabolism
FU 0.136361
CYP1A2-inh 0.833
CYP1A2-sub 0.86
CYP2c19-inh 0.31
CYP2c19-sub 0.48
CYP2c9-inh 0.277
CYP2c9-sub 0.909
CYP2d6-inh 0.011
CYP2d6-sub 0.606
CYP3a4-inh 0.041
CYP3a4-sub 0.12
Excretion
CL 8.254
T12 0.869
Toxicity
hERG 0.041
Ames 0.013
ROA 0.068
SkinSen 0.262
Carcinogencity 0.047
EI 0.979
Respiratory 0.505
NR-Aromatase 0.026
Antiviral Prediction
Antiviral Yes
Prediction 0.642502
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