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

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Chemoinformaics analysis of Camellianin B


Physiochemical Properties
Molecular Weight 578.523 nRot 6
Heavy Atom Molecular Weight 548.283 nRig 30
Exact Molecular Weight 578.164 nRing 5
Solubility: LogS -3.72 nHRing 3
Solubility: LogP -0.31 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 76.3218
nHD 8 BPOL 39.6442
Medicinal Chemistry Properties
QED 0.174
Synth 4.638
Natural Product Likeliness 2.081
NR-PPAR-gamma 0.811
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.965
HIA 0.927
CACO-2 -6.279
Distribution
MDCK 0.0000903
BBB 0.283
PPB 0.798064
VDSS 0.536
Metabolism
FU 0.282218
CYP1A2-inh 0.012
CYP1A2-sub 0.031
CYP2c19-inh 0.013
CYP2c19-sub 0.061
CYP2c9-inh 0.002
CYP2c9-sub 0.614
CYP2d6-inh 0.005
CYP2d6-sub 0.179
CYP3a4-inh 0.013
CYP3a4-sub 0.012
Excretion
CL 1.443
T12 0.357
Toxicity
hERG 0.032
Ames 0.597
ROA 0.038
SkinSen 0.018
Carcinogencity 0.417
EI 0.007
Respiratory 0.023
NR-Aromatase 0.943
Antiviral Prediction
Antiviral Yes
Prediction 0.8881
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