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

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Chemoinformaics analysis of Nobotanin J


Physiochemical Properties
Molecular Weight 2639.83 nRot 13
Heavy Atom Molecular Weight 2561.2 nRig 153
Exact Molecular Weight 2638.24 nRing 22
Solubility: LogS -2.011 nHRing 8
Solubility: LogP 3.683 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 14
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 267 No. of Aliphatic Hetero Cycles 8
No. of Heavy Atom 189 No. of Aromatic Carbocycles 14
nHetero 73 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 3
No. of Carbon atom 116 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 84
No. of Oxygen atom 73 No. of Arom Bond 84
nHA 73 APOL 304.276
nHD 40 BPOL 123.386
Medicinal Chemistry Properties
QED 0.039
Synth 9.069
Natural Product Likeliness 0.513
NR-PPAR-gamma 0
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.011
Pgp-sub 0
HIA 1
CACO-2 -8.442
Distribution
MDCK 0.00000151
BBB 0
PPB 1.12262
VDSS -0.95
Metabolism
FU 88.9878
CYP1A2-inh 0
CYP1A2-sub 0
CYP2c19-inh 0
CYP2c19-sub 0.001
CYP2c9-inh 0.011
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.003
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 10.465
T12 0.995
Toxicity
hERG 0
Ames 0.009
ROA 0
SkinSen 0.989
Carcinogencity 0
EI 0.988
Respiratory 0
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.739718
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