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

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Chemoinformaics analysis of sarcorucinine D


Physiochemical Properties
Molecular Weight 484.725 nRot 5
Heavy Atom Molecular Weight 436.341 nRig 23
Exact Molecular Weight 484.366 nRing 4
Solubility: LogS -4.808 nHRing 0
Solubility: LogP 5.187 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 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 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 86.7121
nHD 1 BPOL 53.9059
Medicinal Chemistry Properties
QED 0.318
Synth 4.854
Natural Product Likeliness 2.115
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.528
HIA 0.023
CACO-2 -4.819
Distribution
MDCK 0.0000136
BBB 0.196
PPB 0.665079
VDSS 1.196
Metabolism
FU 0.273924
CYP1A2-inh 0.204
CYP1A2-sub 0.634
CYP2c19-inh 0.527
CYP2c19-sub 0.894
CYP2c9-inh 0.597
CYP2c9-sub 0.071
CYP2d6-inh 0.816
CYP2d6-sub 0.891
CYP3a4-inh 0.927
CYP3a4-sub 0.616
Excretion
CL 7.072
T12 0.111
Toxicity
hERG 0.229
Ames 0.01
ROA 0.939
SkinSen 0.594
Carcinogencity 0.666
EI 0.02
Respiratory 0.984
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.626337
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