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

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Chemoinformaics analysis of Cinnamoylmelianolone


Physiochemical Properties
Molecular Weight 638.71 nRot 6
Heavy Atom Molecular Weight 596.374 nRig 38
Exact Molecular Weight 638.273 nRing 8
Solubility: LogS -4.075 nHRing 4
Solubility: LogP 2.179 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 88 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 46 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 3
No. of Carbon atom 35 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 11 No. of Arom Bond 6
nHA 11 APOL 95.2773
nHD 4 BPOL 52.5507
Medicinal Chemistry Properties
QED 0.203
Synth 6.741
Natural Product Likeliness 3.007
NR-PPAR-gamma 0.966
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.99
Pgp-sub 0.992
HIA 0.11
CACO-2 -5.441
Distribution
MDCK 0.0000135
BBB 0.848
PPB 0.679342
VDSS 1.543
Metabolism
FU 0.230158
CYP1A2-inh 0.002
CYP1A2-sub 0.881
CYP2c19-inh 0.01
CYP2c19-sub 0.63
CYP2c9-inh 0.037
CYP2c9-sub 0.023
CYP2d6-inh 0.003
CYP2d6-sub 0.174
CYP3a4-inh 0.674
CYP3a4-sub 0.632
Excretion
CL 3.979
T12 0.04
Toxicity
hERG 0.5
Ames 0.345
ROA 0.964
SkinSen 0.041
Carcinogencity 0.88
EI 0.005
Respiratory 0.98
NR-Aromatase 0.893
Antiviral Prediction
Antiviral Yes
Prediction 0.857962
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