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

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Chemoinformaics analysis of Conimine


Physiochemical Properties
Molecular Weight 328.544 nRot 1
Heavy Atom Molecular Weight 292.256 nRig 24
Exact Molecular Weight 328.288 nRing 5
Solubility: LogS -3.393 nHRing 1
Solubility: LogP 4.057 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 4
Atoms Count 60 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 62.9445
nHD 2 BPOL 37.2555
Medicinal Chemistry Properties
QED 0.707
Synth 5.182
Natural Product Likeliness 2.773
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 0.023
CACO-2 -4.974
Distribution
MDCK 0.00000182
BBB 0.337
PPB 0.569273
VDSS 0.744
Metabolism
FU 0.379913
CYP1A2-inh 0.05
CYP1A2-sub 0.238
CYP2c19-inh 0.041
CYP2c19-sub 0.936
CYP2c9-inh 0.02
CYP2c9-sub 0.03
CYP2d6-inh 0.953
CYP2d6-sub 0.919
CYP3a4-inh 0.257
CYP3a4-sub 0.613
Excretion
CL 13.307
T12 0.034
Toxicity
hERG 0.199
Ames 0.016
ROA 0.411
SkinSen 0.071
Carcinogencity 0.172
EI 0.005
Respiratory 0.982
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.66169
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