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

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Chemoinformaics analysis of Nobotanin D


Physiochemical Properties
Molecular Weight 786.56 nRot 5
Heavy Atom Molecular Weight 760.352 nRig 41
Exact Molecular Weight 786.092 nRing 6
Solubility: LogS -2.945 nHRing 2
Solubility: LogP 1.452 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 56 No. of Aromatic Carbocycles 4
nHetero 22 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 34 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 22 No. of Arom Bond 24
nHA 22 APOL 91.7606
nHD 13 BPOL 38.2354
Medicinal Chemistry Properties
QED 0.075
Synth 5.359
Natural Product Likeliness 1.173
NR-PPAR-gamma 0.455
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.272
Pgp-sub 0
HIA 0.999
CACO-2 -7.058
Distribution
MDCK 0.00000721
BBB 0.001
PPB 0.874389
VDSS 0.426
Metabolism
FU 0.315887
CYP1A2-inh 0.046
CYP1A2-sub 0.006
CYP2c19-inh 0.008
CYP2c19-sub 0.019
CYP2c9-inh 0.339
CYP2c9-sub 0.019
CYP2d6-inh 0.001
CYP2d6-sub 0.07
CYP3a4-inh 0.013
CYP3a4-sub 0.003
Excretion
CL 10.603
T12 0.974
Toxicity
hERG 0.046
Ames 0.085
ROA 0
SkinSen 0.952
Carcinogencity 0.012
EI 0.929
Respiratory 0.001
NR-Aromatase 0.402
Antiviral Prediction
Antiviral Yes
Prediction 0.766789
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