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

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Chemoinformaics analysis of Castamollinin


Physiochemical Properties
Molecular Weight 1851.25 nRot 1
Heavy Atom Molecular Weight 1800.85 nRig 118
Exact Molecular Weight 1850.13 nRing 20
Solubility: LogS -1.954 nHRing 10
Solubility: LogP 2.945 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 10
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 183 No. of Aliphatic Hetero Cycles 10
No. of Heavy Atom 133 No. of Aromatic Carbocycles 10
nHetero 51 No. of Aromatic Hetero Cycles 0
nBridge Head 16 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 82 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 60
No. of Oxygen atom 51 No. of Arom Bond 60
nHA 51 APOL 211.182
nHD 31 BPOL 76.2003
Medicinal Chemistry Properties
QED 0.064
Synth 8.787
Natural Product Likeliness 0.592
NR-PPAR-gamma 0
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.036
Pgp-sub 0
HIA 1
CACO-2 -7.969
Distribution
MDCK 0.000000731
BBB 0
PPB 1.05765
VDSS -0.533
Metabolism
FU 12.2532
CYP1A2-inh 0
CYP1A2-sub 0
CYP2c19-inh 0
CYP2c19-sub 0.005
CYP2c9-inh 0.019
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.01
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 3.741
T12 0.703
Toxicity
hERG 0
Ames 0.013
ROA 0
SkinSen 0.963
Carcinogencity 0
EI 0.958
Respiratory 0
NR-Aromatase 0.03
Antiviral Prediction
Antiviral Yes
Prediction 0.702839
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