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

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Chemoinformaics analysis of Celosianin I


Physiochemical Properties
Molecular Weight 872.742 nRot 14
Heavy Atom Molecular Weight 832.422 nRig 40
Exact Molecular Weight 872.212 nRing 6
Solubility: LogS -2.341 nHRing 4
Solubility: LogP 0.35 No. of Aliphatic Rings 4
Acid Count 4 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 102 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 62 No. of Aromatic Carbocycles 2
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 39 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 21 No. of Arom Bond 12
nHA 19 APOL 110.844
nHD 11 BPOL 55.9983
Medicinal Chemistry Properties
QED 0.047
Synth 5.723
Natural Product Likeliness 1.314
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.947
HIA 0.941
CACO-2 -7.202
Distribution
MDCK 0.0000349
BBB 0.13
PPB 0.914046
VDSS 0.585
Metabolism
FU 0.146116
CYP1A2-inh 0.028
CYP1A2-sub 0.001
CYP2c19-inh 0.016
CYP2c19-sub 0.023
CYP2c9-inh 0.006
CYP2c9-sub 0.05
CYP2d6-inh 0.008
CYP2d6-sub 0.053
CYP3a4-inh 0.018
CYP3a4-sub 0
Excretion
CL 1.295
T12 0.936
Toxicity
hERG 0.039
Ames 0.004
ROA 0.002
SkinSen 0.038
Carcinogencity 0.017
EI 0.006
Respiratory 0.036
NR-Aromatase 0.088
Antiviral Prediction
Antiviral Yes
Prediction 0.729942
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