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

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Chemoinformaics analysis of Gomphrenin III


Physiochemical Properties
Molecular Weight 726.644 nRot 12
Heavy Atom Molecular Weight 692.372 nRig 33
Exact Molecular Weight 726.191 nRing 5
Solubility: LogS -3.492 nHRing 3
Solubility: LogP 0.834 No. of Aliphatic Rings 3
Acid Count 3 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 86 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 No. of Aromatic Carbocycles 2
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 16 No. of Arom Bond 12
nHA 15 APOL 94.483
nHD 8 BPOL 47.375
Medicinal Chemistry Properties
QED 0.068
Synth 4.995
Natural Product Likeliness 1.122
NR-PPAR-gamma 0.235
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.993
HIA 0.933
CACO-2 -6.798
Distribution
MDCK 0.0000106
BBB 0.074
PPB 0.944945
VDSS 0.486
Metabolism
FU 0.0774303
CYP1A2-inh 0.063
CYP1A2-sub 0.012
CYP2c19-inh 0.029
CYP2c19-sub 0.038
CYP2c9-inh 0.052
CYP2c9-sub 0.066
CYP2d6-inh 0.016
CYP2d6-sub 0.098
CYP3a4-inh 0.029
CYP3a4-sub 0.002
Excretion
CL 1.362
T12 0.949
Toxicity
hERG 0.07
Ames 0.004
ROA 0.005
SkinSen 0.072
Carcinogencity 0.036
EI 0.007
Respiratory 0.161
NR-Aromatase 0.227
Antiviral Prediction
Antiviral Yes
Prediction 0.820807
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