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

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Chemoinformaics analysis of Nobotanin B


Physiochemical Properties
Molecular Weight 1873.3 nRot 11
Heavy Atom Molecular Weight 1816.85 nRig 104
Exact Molecular Weight 1872.17 nRing 15
Solubility: LogS -2.213 nHRing 5
Solubility: LogP 2.885 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 10
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 190 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 134 No. of Aromatic Carbocycles 10
nHetero 52 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 2
No. of Carbon atom 82 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 60
No. of Oxygen atom 52 No. of Arom Bond 60
nHA 52 APOL 215.984
nHD 29 BPOL 87.4276
Medicinal Chemistry Properties
QED 0.038
Synth 7.467
Natural Product Likeliness 0.789
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.12
Pgp-sub 0
HIA 1
CACO-2 -7.886
Distribution
MDCK 0.00000324
BBB 0
PPB 1.02531
VDSS -0.344
Metabolism
FU 5.60843
CYP1A2-inh 0.001
CYP1A2-sub 0
CYP2c19-inh 0.001
CYP2c19-sub 0.003
CYP2c9-inh 0.047
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.011
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 10.118
T12 0.99
Toxicity
hERG 0
Ames 0.02
ROA 0
SkinSen 0.976
Carcinogencity 0
EI 0.973
Respiratory 0
NR-Aromatase 0.045
Antiviral Prediction
Antiviral Yes
Prediction 0.715188
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