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

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Chemoinformaics analysis of Adlumidiceine


Physiochemical Properties
Molecular Weight 399.399 nRot 7
Heavy Atom Molecular Weight 378.231 nRig 1
Exact Molecular Weight 399.132 nRing 4
Solubility: LogS -2.366 nHRing 2
Solubility: LogP 2.98 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 55.7867
nHD 1 BPOL 31.4573
Medicinal Chemistry Properties
QED 0.446
Synth 2.244
Natural Product Likeliness 1.909
NR-PPAR-gamma 0.018
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.462
HIA 0.004
CACO-2 -4.16
Distribution
MDCK 0.0000285
BBB 0.938
PPB 0.860698
VDSS 1.371
Metabolism
FU 0.206519
CYP1A2-inh 0.801
CYP1A2-sub 0.437
CYP2c19-inh 0.138
CYP2c19-sub 0.162
CYP2c9-inh 0.08
CYP2c9-sub 0.844
CYP2d6-inh 0.01
CYP2d6-sub 0.161
CYP3a4-inh 0.048
CYP3a4-sub 0.111
Excretion
CL 9.754
T12 0.754
Toxicity
hERG 0.03
Ames 0.022
ROA 0.027
SkinSen 0.939
Carcinogencity 0.207
EI 0.992
Respiratory 0.105
NR-Aromatase 0.019
Antiviral Prediction
Antiviral Yes
Prediction 0.739286
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