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

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Chemoinformaics analysis of (-)-Chicanine


Physiochemical Properties
Molecular Weight 342.391 nRot 3
Heavy Atom Molecular Weight 320.215 nRig 21
Exact Molecular Weight 342.147 nRing 4
Solubility: LogS -5.544 nHRing 2
Solubility: LogP 3.831 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 52.0794
nHD 1 BPOL 29.0146
Medicinal Chemistry Properties
QED 0.905
Synth 3.468
Natural Product Likeliness 1.116
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.2
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.777
Distribution
MDCK 0.0000269
BBB 0.088
PPB 0.977882
VDSS 1.49
Metabolism
FU 0.0104652
CYP1A2-inh 0.398
CYP1A2-sub 0.816
CYP2c19-inh 0.963
CYP2c19-sub 0.786
CYP2c9-inh 0.892
CYP2c9-sub 0.933
CYP2d6-inh 0.929
CYP2d6-sub 0.92
CYP3a4-inh 0.954
CYP3a4-sub 0.714
Excretion
CL 17.645
T12 0.122
Toxicity
hERG 0.017
Ames 0.245
ROA 0.294
SkinSen 0.142
Carcinogencity 0.852
EI 0.277
Respiratory 0.68
NR-Aromatase 0.71
Antiviral Prediction
Antiviral No
Prediction 0.53745
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