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

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Chemoinformaics analysis of Pachycarin D


Physiochemical Properties
Molecular Weight 322.316 nRot 3
Heavy Atom Molecular Weight 308.204 nRig 22
Exact Molecular Weight 322.084 nRing 4
Solubility: LogS -5.377 nHRing 2
Solubility: LogP 4.054 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 19
No. of Oxygen atom 5 No. of Arom Bond 21
nHA 5 APOL 45.0751
nHD 0 BPOL 21.8569
Medicinal Chemistry Properties
QED 0.565
Synth 2.365
Natural Product Likeliness 0.67
NR-PPAR-gamma 0.223
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.697
Distribution
MDCK 0.0000368
BBB 0.019
PPB 0.870249
VDSS 0.439
Metabolism
FU 0.10902
CYP1A2-inh 0.96
CYP1A2-sub 0.918
CYP2c19-inh 0.915
CYP2c19-sub 0.114
CYP2c9-inh 0.818
CYP2c9-sub 0.918
CYP2d6-inh 0.507
CYP2d6-sub 0.913
CYP3a4-inh 0.826
CYP3a4-sub 0.22
Excretion
CL 4.701
T12 0.255
Toxicity
hERG 0.027
Ames 0.29
ROA 0.411
SkinSen 0.076
Carcinogencity 0.634
EI 0.311
Respiratory 0.805
NR-Aromatase 0.887
Antiviral Prediction
Antiviral Yes
Prediction 0.694407
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