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

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Chemoinformaics analysis of Kurchamine


Physiochemical Properties
Molecular Weight 330.56 nRot 2
Heavy Atom Molecular Weight 292.256 nRig 20
Exact Molecular Weight 330.303 nRing 4
Solubility: LogS -4.309 nHRing 0
Solubility: LogP 4.231 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 4
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
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 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 64.2781
nHD 2 BPOL 38.1219
Medicinal Chemistry Properties
QED 0.732
Synth 4.371
Natural Product Likeliness 2.59
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.027
CACO-2 -4.946
Distribution
MDCK 0.00000867
BBB 0.518
PPB 0.692414
VDSS 0.663
Metabolism
FU 0.219367
CYP1A2-inh 0.068
CYP1A2-sub 0.265
CYP2c19-inh 0.049
CYP2c19-sub 0.935
CYP2c9-inh 0.081
CYP2c9-sub 0.031
CYP2d6-inh 0.915
CYP2d6-sub 0.913
CYP3a4-inh 0.263
CYP3a4-sub 0.439
Excretion
CL 16.293
T12 0.034
Toxicity
hERG 0.304
Ames 0.015
ROA 0.329
SkinSen 0.079
Carcinogencity 0.132
EI 0.005
Respiratory 0.975
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.652388
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