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

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Chemoinformaics analysis of Cyclanoline


Physiochemical Properties
Molecular Weight 342.415 nRot 2
Heavy Atom Molecular Weight 318.223 nRig 21
Exact Molecular Weight 342.17 nRing 4
Solubility: LogS -0.908 nHRing 2
Solubility: LogP -0.317 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 53.711
nHD 2 BPOL 29.829
Medicinal Chemistry Properties
QED 0.824
Synth 3.772
Natural Product Likeliness 2.014
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.997
HIA 0.987
CACO-2 -5.806
Distribution
MDCK 0.00000652
BBB 0.127
PPB 0.253764
VDSS 1.657
Metabolism
FU 0.538499
CYP1A2-inh 0.02
CYP1A2-sub 0.931
CYP2c19-inh 0.027
CYP2c19-sub 0.534
CYP2c9-inh 0.001
CYP2c9-sub 0.285
CYP2d6-inh 0.047
CYP2d6-sub 0.917
CYP3a4-inh 0.005
CYP3a4-sub 0.683
Excretion
CL 13.868
T12 0.955
Toxicity
hERG 0.035
Ames 0.076
ROA 0.112
SkinSen 0.915
Carcinogencity 0.031
EI 0.037
Respiratory 0.102
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.665444
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