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

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Chemoinformaics analysis of Camptothecin


Physiochemical Properties
Molecular Weight 348.358 nRot 1
Heavy Atom Molecular Weight 332.23 nRig 27
Exact Molecular Weight 348.111 nRing 5
Solubility: LogS -4.418 nHRing 4
Solubility: LogP 2.061 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 6 APOL 49.4767
nHD 1 BPOL 22.3733
Medicinal Chemistry Properties
QED 0.533
Synth 3.176
Natural Product Likeliness 1.015
NR-PPAR-gamma 0.897
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.034
HIA 0.004
CACO-2 -4.958
Distribution
MDCK 0.0000284
BBB 0.586
PPB 0.886494
VDSS 0.795
Metabolism
FU 0.0473196
CYP1A2-inh 0.962
CYP1A2-sub 0.765
CYP2c19-inh 0.635
CYP2c19-sub 0.26
CYP2c9-inh 0.574
CYP2c9-sub 0.324
CYP2d6-inh 0.045
CYP2d6-sub 0.365
CYP3a4-inh 0.374
CYP3a4-sub 0.357
Excretion
CL 7.535
T12 0.239
Toxicity
hERG 0.221
Ames 0.858
ROA 0.864
SkinSen 0.037
Carcinogencity 0.779
EI 0.015
Respiratory 0.046
NR-Aromatase 0.944
Antiviral Prediction
Antiviral Yes
Prediction 0.787562
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