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

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Chemoinformaics analysis of  Ceposide-D


Physiochemical Properties
Molecular Weight 1179.31 nRot 13
Heavy Atom Molecular Weight 1088.59 nRig 60
Exact Molecular Weight 1178.57 nRing 11
Solubility: LogS -1.003 nHRing 7
Solubility: LogP -1.279 No. of Aliphatic Rings 11
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 172 No. of Aliphatic Hetero Cycles 7
No. of Heavy Atom 82 No. of Aromatic Carbocycles 0
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 90 No. of Saturated Hetero Cycles 7
No. of Carbon atom 56 No. of Saturated Rings 10
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 26 No. of Arom Bond 0
nHA 26 APOL 174.383
nHD 14 BPOL 111.121
Medicinal Chemistry Properties
QED 0.08
Synth 7.601
Natural Product Likeliness 2.003
NR-PPAR-gamma 0.145
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.182
Pgp-sub 0.069
HIA 1
CACO-2 -6.271
Distribution
MDCK 0.000829621
BBB 0.126
PPB 0.383295
VDSS -0.546
Metabolism
FU 0.118969
CYP1A2-inh 0
CYP1A2-sub 0.027
CYP2c19-inh 0
CYP2c19-sub 0.046
CYP2c9-inh 0
CYP2c9-sub 0.028
CYP2d6-inh 0
CYP2d6-sub 0.07
CYP3a4-inh 0.001
CYP3a4-sub 0.004
Excretion
CL -0.125
T12 0.019
Toxicity
hERG 0.009
Ames 0.066
ROA 0.976
SkinSen 0
Carcinogencity 0.048
EI 0.001
Respiratory 0.007
NR-Aromatase 0.625
Antiviral Prediction
Antiviral Yes
Prediction 0.872662
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