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

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Chemoinformaics analysis of Cephalomannine


Physiochemical Properties
Molecular Weight 831.912 nRot 10
Heavy Atom Molecular Weight 778.488 nRig 39
Exact Molecular Weight 831.347 nRing 6
Solubility: LogS -4.572 nHRing 1
Solubility: LogP 3.877 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 113 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 60 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 53 No. of Saturated Hetero Cycles 1
No. of Carbon atom 45 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 14 No. of Arom Bond 12
nHA 14 APOL 122.818
nHD 4 BPOL 67.628
Medicinal Chemistry Properties
QED 0.166
Synth 6.164
Natural Product Likeliness 1.699
NR-PPAR-gamma 0.981
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.994
HIA 0.135
CACO-2 -5.369
Distribution
MDCK 0.0000545
BBB 0.136
PPB 0.890421
VDSS 0.695
Metabolism
FU 0.0767775
CYP1A2-inh 0.006
CYP1A2-sub 0.045
CYP2c19-inh 0.234
CYP2c19-sub 0.142
CYP2c9-inh 0.812
CYP2c9-sub 0.026
CYP2d6-inh 0.036
CYP2d6-sub 0.056
CYP3a4-inh 0.903
CYP3a4-sub 0.86
Excretion
CL 3.694
T12 0.031
Toxicity
hERG 0.15
Ames 0.008
ROA 0.175
SkinSen 0.093
Carcinogencity 0.047
EI 0.005
Respiratory 0.97
NR-Aromatase 0.818
Antiviral Prediction
Antiviral Yes
Prediction 0.923229
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