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

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Chemoinformaics analysis of Nobotanins H


Physiochemical Properties
Molecular Weight 2025.49 nRot 14
Heavy Atom Molecular Weight 1956.95 nRig 109
Exact Molecular Weight 2024.26 nRing 16
Solubility: LogS -2.615 nHRing 4
Solubility: LogP 2.406 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 9
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 213 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 145 No. of Aromatic Carbocycles 9
nHetero 54 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 2
No. of Carbon atom 91 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 54
No. of Oxygen atom 54 No. of Arom Bond 54
nHA 53 APOL 240.62
nHD 32 BPOL 96.8621
Medicinal Chemistry Properties
QED 0.034
Synth 8.342
Natural Product Likeliness 0.83
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 1
CACO-2 -7.673
Distribution
MDCK 0.000000294
BBB 0
PPB 0.959057
VDSS -0.412
Metabolism
FU 3.97548
CYP1A2-inh 0
CYP1A2-sub 0
CYP2c19-inh 0.001
CYP2c19-sub 0.002
CYP2c9-inh 0.038
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.005
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 1.58
T12 0.979
Toxicity
hERG 0
Ames 0.018
ROA 0
SkinSen 0.949
Carcinogencity 0.001
EI 0.936
Respiratory 0
NR-Aromatase 0.033
Antiviral Prediction
Antiviral Yes
Prediction 0.731369
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