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Chemoinformaics analysis of Clausmarin A


Physiochemical Properties
Molecular Weight 398.499 nRot 3
Heavy Atom Molecular Weight 368.259 nRig 23
Exact Molecular Weight 398.209 nRing 4
Solubility: LogS -4.949 nHRing 3
Solubility: LogP 4.887 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 64.0938
nHD 1 BPOL 36.1722
Medicinal Chemistry Properties
QED 0.618
Synth 4.394
Natural Product Likeliness 2.457
NR-PPAR-gamma 0.931
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.002
HIA 0.015
CACO-2 -4.779
Distribution
MDCK 0.0000191
BBB 0.047
PPB 0.937305
VDSS 1.111
Metabolism
FU 0.0483268
CYP1A2-inh 0.112
CYP1A2-sub 0.73
CYP2c19-inh 0.175
CYP2c19-sub 0.733
CYP2c9-inh 0.314
CYP2c9-sub 0.245
CYP2d6-inh 0.089
CYP2d6-sub 0.668
CYP3a4-inh 0.551
CYP3a4-sub 0.366
Excretion
CL 2.164
T12 0.088
Toxicity
hERG 0.013
Ames 0.014
ROA 0.215
SkinSen 0.126
Carcinogencity 0.255
EI 0.019
Respiratory 0.159
NR-Aromatase 0.93
Antiviral Prediction
Antiviral Yes
Prediction 0.67379
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