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Chemoinformaics analysis of Rhynchosin


Physiochemical Properties
Molecular Weight 302.238 nRot 1
Heavy Atom Molecular Weight 292.158 nRig 18
Exact Molecular Weight 302.043 nRing 3
Solubility: LogS -3.708 nHRing 1
Solubility: LogP 1.937 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 37.3319
nHD 5 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.434
Synth 2.508
Natural Product Likeliness 1.204
NR-PPAR-gamma 0.946
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.004
HIA 0.021
CACO-2 -5.208
Distribution
MDCK 0.00000815
BBB 0.008
PPB 0.940646
VDSS 0.588
Metabolism
FU 0.0790494
CYP1A2-inh 0.894
CYP1A2-sub 0.102
CYP2c19-inh 0.033
CYP2c19-sub 0.041
CYP2c9-inh 0.528
CYP2c9-sub 0.353
CYP2d6-inh 0.135
CYP2d6-sub 0.195
CYP3a4-inh 0.26
CYP3a4-sub 0.053
Excretion
CL 10.343
T12 0.929
Toxicity
hERG 0.085
Ames 0.749
ROA 0.074
SkinSen 0.943
Carcinogencity 0.06
EI 0.938
Respiratory 0.055
NR-Aromatase 0.917
Antiviral Prediction
Antiviral Yes
Prediction 0.763388
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