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

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Chemoinformaics analysis of Sapintoxin d


Physiochemical Properties
Molecular Weight 539.625 nRot 5
Heavy Atom Molecular Weight 502.329 nRig 27
Exact Molecular Weight 539.252 nRing 5
Solubility: LogS -4.287 nHRing 0
Solubility: LogP 3.462 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 76 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 9 APOL 82.2873
nHD 4 BPOL 43.7647
Medicinal Chemistry Properties
QED 0.328
Synth 4.975
Natural Product Likeliness 2.407
NR-PPAR-gamma 0.027
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.724
Pgp-sub 0.356
HIA 0.67
CACO-2 -5.349
Distribution
MDCK 0.0000254
BBB 0.313
PPB 0.642035
VDSS 1.415
Metabolism
FU 0.420177
CYP1A2-inh 0.089
CYP1A2-sub 0.102
CYP2c19-inh 0.268
CYP2c19-sub 0.204
CYP2c9-inh 0.657
CYP2c9-sub 0.063
CYP2d6-inh 0.038
CYP2d6-sub 0.114
CYP3a4-inh 0.771
CYP3a4-sub 0.249
Excretion
CL 2.805
T12 0.266
Toxicity
hERG 0.696
Ames 0.036
ROA 0.933
SkinSen 0.469
Carcinogencity 0.108
EI 0.011
Respiratory 0.976
NR-Aromatase 0.775
Antiviral Prediction
Antiviral Yes
Prediction 0.831254
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