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Chemoinformaics analysis of Calamanin A


Physiochemical Properties
Molecular Weight 1076.74 nRot 5
Heavy Atom Molecular Weight 1044.49 nRig 62
Exact Molecular Weight 1076.1 nRing 9
Solubility: LogS -3.796 nHRing 3
Solubility: LogP 2.167 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 109 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 77 No. of Aromatic Carbocycles 6
nHetero 30 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 47 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 36
No. of Oxygen atom 30 No. of Arom Bond 36
nHA 29 APOL 123.887
nHD 18 BPOL 48.5946
Medicinal Chemistry Properties
QED 0.067
Synth 6.181
Natural Product Likeliness 0.981
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.01
Pgp-sub 0
HIA 1
CACO-2 -7.452
Distribution
MDCK 0.00000275
BBB 0
PPB 0.912998
VDSS 0.107
Metabolism
FU 0.944319
CYP1A2-inh 0.03
CYP1A2-sub 0.001
CYP2c19-inh 0.004
CYP2c19-sub 0.01
CYP2c9-inh 0.13
CYP2c9-sub 0.004
CYP2d6-inh 0
CYP2d6-sub 0.031
CYP3a4-inh 0.001
CYP3a4-sub 0.001
Excretion
CL 9.355
T12 0.98
Toxicity
hERG 0.014
Ames 0.082
ROA 0
SkinSen 0.972
Carcinogencity 0.012
EI 0.939
Respiratory 0.001
NR-Aromatase 0.07
Antiviral Prediction
Antiviral Yes
Prediction 0.683406
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