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

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Chemoinformaics analysis of Sikkimotoxin


Physiochemical Properties
Molecular Weight 430.453 nRot 6
Heavy Atom Molecular Weight 404.245 nRig 22
Exact Molecular Weight 430.163 nRing 4
Solubility: LogS -3.713 nHRing 1
Solubility: LogP 1.365 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 62.1626
nHD 1 BPOL 37.3674
Medicinal Chemistry Properties
QED 0.7
Synth 3.621
Natural Product Likeliness 1.4
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.992
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.87
Distribution
MDCK 0.0000405
BBB 0.224
PPB 0.798301
VDSS 1.014
Metabolism
FU 0.196905
CYP1A2-inh 0.02
CYP1A2-sub 0.955
CYP2c19-inh 0.113
CYP2c19-sub 0.941
CYP2c9-inh 0.065
CYP2c9-sub 0.692
CYP2d6-inh 0.002
CYP2d6-sub 0.653
CYP3a4-inh 0.692
CYP3a4-sub 0.928
Excretion
CL 5.763
T12 0.526
Toxicity
hERG 0.179
Ames 0.038
ROA 0.079
SkinSen 0.12
Carcinogencity 0.014
EI 0.023
Respiratory 0.589
NR-Aromatase 0.776
Antiviral Prediction
Antiviral Yes
Prediction 0.945351
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