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

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Chemoinformaics analysis of Gomphrenin I


Physiochemical Properties
Molecular Weight 550.473 nRot 8
Heavy Atom Molecular Weight 524.265 nRig 25
Exact Molecular Weight 550.143 nRing 4
Solubility: LogS -2.516 nHRing 3
Solubility: LogP -0.589 No. of Aliphatic Rings 3
Acid Count 3 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 13 No. of Arom Bond 6
nHA 12 APOL 70.0426
nHD 8 BPOL 35.0094
Medicinal Chemistry Properties
QED 0.163
Synth 4.79
Natural Product Likeliness 1.274
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.909
HIA 0.748
CACO-2 -6.654
Distribution
MDCK 0.0000419
BBB 0.195
PPB 0.697205
VDSS 0.491
Metabolism
FU 0.273577
CYP1A2-inh 0.038
CYP1A2-sub 0.008
CYP2c19-inh 0.013
CYP2c19-sub 0.036
CYP2c9-inh 0.003
CYP2c9-sub 0.051
CYP2d6-inh 0.005
CYP2d6-sub 0.087
CYP3a4-inh 0.015
CYP3a4-sub 0
Excretion
CL 1.235
T12 0.901
Toxicity
hERG 0.025
Ames 0.004
ROA 0.002
SkinSen 0.045
Carcinogencity 0.007
EI 0.008
Respiratory 0.239
NR-Aromatase 0.033
Antiviral Prediction
Antiviral Yes
Prediction 0.771214
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