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

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Chemoinformaics analysis of Cerberalignan K


Physiochemical Properties
Molecular Weight 436.504 nRot 5
Heavy Atom Molecular Weight 408.28 nRig 20
Exact Molecular Weight 436.189 nRing 4
Solubility: LogS -6.976 nHRing 2
Solubility: LogP 7.408 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 66.9022
nHD 2 BPOL 34.1658
Medicinal Chemistry Properties
QED 0.441
Synth 4.771
Natural Product Likeliness 2.651
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.203
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.678
Distribution
MDCK 0.00000776
BBB 0.697
PPB 0.987253
VDSS 1.642
Metabolism
FU 0.0160614
CYP1A2-inh 0.048
CYP1A2-sub 0.526
CYP2c19-inh 0.088
CYP2c19-sub 0.959
CYP2c9-inh 0.109
CYP2c9-sub 0.233
CYP2d6-inh 0.016
CYP2d6-sub 0.475
CYP3a4-inh 0.284
CYP3a4-sub 0.859
Excretion
CL 13.779
T12 0.01
Toxicity
hERG 0.013
Ames 0.019
ROA 0.168
SkinSen 0.025
Carcinogencity 0.05
EI 0.009
Respiratory 0.24
NR-Aromatase 0.039
Antiviral Prediction
Antiviral Yes
Prediction 0.708522
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