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

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Chemoinformaics analysis of Calamansanin


Physiochemical Properties
Molecular Weight 1238.84 nRot 8
Heavy Atom Molecular Weight 1204.57 nRig 70
Exact Molecular Weight 1238.09 nRing 11
Solubility: LogS -6.964 nHRing 4
Solubility: LogP 1.69 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 9
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 123 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 89 No. of Aromatic Carbocycles 7
nHetero 34 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 55 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 46
No. of Oxygen atom 34 No. of Arom Bond 49
nHA 34 APOL 141.789
nHD 19 BPOL 54.073
Medicinal Chemistry Properties
QED 0.019
Synth 6.879
Natural Product Likeliness 1.002
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.02
Pgp-sub 0.001
HIA 1
CACO-2 -6.984
Distribution
MDCK 0.00000264
BBB 0
PPB 0.797793
VDSS 0.14
Metabolism
FU 1.59707
CYP1A2-inh 0.02
CYP1A2-sub 0.003
CYP2c19-inh 0.005
CYP2c19-sub 0.009
CYP2c9-inh 0.202
CYP2c9-sub 0.007
CYP2d6-inh 0
CYP2d6-sub 0.027
CYP3a4-inh 0.001
CYP3a4-sub 0
Excretion
CL 1.822
T12 0.95
Toxicity
hERG 0.011
Ames 0.052
ROA 0
SkinSen 0.955
Carcinogencity 0.003
EI 0.943
Respiratory 0
NR-Aromatase 0.23
Antiviral Prediction
Antiviral Yes
Prediction 0.721898
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