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

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Chemoinformaics analysis of Conarrhimine


Physiochemical Properties
Molecular Weight 314.517 nRot 0
Heavy Atom Molecular Weight 280.245 nRig 24
Exact Molecular Weight 314.272 nRing 5
Solubility: LogS -3.725 nHRing 1
Solubility: LogP 3.643 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 4
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 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 59.941
nHD 2 BPOL 34.109
Medicinal Chemistry Properties
QED 0.666
Synth 5.221
Natural Product Likeliness 2.9
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.018
CACO-2 -5.105
Distribution
MDCK 0.00000326
BBB 0.574
PPB 0.636447
VDSS 0.65
Metabolism
FU 0.269544
CYP1A2-inh 0.062
CYP1A2-sub 0.121
CYP2c19-inh 0.034
CYP2c19-sub 0.858
CYP2c9-inh 0.04
CYP2c9-sub 0.022
CYP2d6-inh 0.962
CYP2d6-sub 0.914
CYP3a4-inh 0.316
CYP3a4-sub 0.414
Excretion
CL 16.206
T12 0.037
Toxicity
hERG 0.331
Ames 0.018
ROA 0.29
SkinSen 0.049
Carcinogencity 0.227
EI 0.006
Respiratory 0.977
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.64377
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