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

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Chemoinformaics analysis of Corynanthine


Physiochemical Properties
Molecular Weight 354.45 nRot 1
Heavy Atom Molecular Weight 328.242 nRig 26
Exact Molecular Weight 354.194 nRing 5
Solubility: LogS -2.88 nHRing 3
Solubility: LogP 2.71 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 4 APOL 57.0126
nHD 2 BPOL 30.9674
Medicinal Chemistry Properties
QED 0.773
Synth 3.875
Natural Product Likeliness 1.167
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.274
HIA 0.009
CACO-2 -4.967
Distribution
MDCK 0.0000131
BBB 0.875
PPB 0.539822
VDSS 2.274
Metabolism
FU 0.401054
CYP1A2-inh 0.156
CYP1A2-sub 0.941
CYP2c19-inh 0.082
CYP2c19-sub 0.884
CYP2c9-inh 0.02
CYP2c9-sub 0.216
CYP2d6-inh 0.304
CYP2d6-sub 0.897
CYP3a4-inh 0.082
CYP3a4-sub 0.875
Excretion
CL 9.275
T12 0.195
Toxicity
hERG 0.662
Ames 0.027
ROA 0.694
SkinSen 0.085
Carcinogencity 0.211
EI 0.013
Respiratory 0.97
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.590463
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