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

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Chemoinformaics analysis of Cinncassiol C


Physiochemical Properties
Molecular Weight 484.677 nRot 9
Heavy Atom Molecular Weight 440.325 nRig 6
Exact Molecular Weight 484.319 nRing 4
Solubility: LogS -1.971 nHRing 0
Solubility: LogP 1.985 No. of Aliphatic Rings 4
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 3 APOL 83.4489
nHD 2 BPOL 46.7451
Medicinal Chemistry Properties
QED 0.675
Synth 1.572
Natural Product Likeliness -0.103
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.106
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.241
Distribution
MDCK 0.0000305
BBB 0.877
PPB 0.720935
VDSS 2.526
Metabolism
FU 0.2684
CYP1A2-inh 0.254
CYP1A2-sub 0.203
CYP2c19-inh 0.222
CYP2c19-sub 0.063
CYP2c9-inh 0.066
CYP2c9-sub 0.046
CYP2d6-inh 0.005
CYP2d6-sub 0.073
CYP3a4-inh 0.019
CYP3a4-sub 0.242
Excretion
CL 10.354
T12 0.805
Toxicity
hERG 0.128
Ames 0.013
ROA 0.025
SkinSen 0.864
Carcinogencity 0.227
EI 0.989
Respiratory 0.02
NR-Aromatase 0.035
Antiviral Prediction
Antiviral Yes
Prediction 0.744232
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