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

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Chemoinformaics analysis of Sempervirine


Physiochemical Properties
Molecular Weight 272.351 nRot 0
Heavy Atom Molecular Weight 256.223 nRig 25
Exact Molecular Weight 272.131 nRing 5
Solubility: LogS -6.767 nHRing 3
Solubility: LogP 5.66 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 17
No. of Oxygen atom 0 No. of Arom Bond 19
nHA 2 APOL 44.5987
nHD 0 BPOL 18.9013
Medicinal Chemistry Properties
QED 0.461
Synth 2.547
Natural Product Likeliness -0.632
NR-PPAR-gamma 0.916
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.995
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.9
Distribution
MDCK 0.000018
BBB 0.958
PPB 0.96642
VDSS 2.563
Metabolism
FU 0.0136012
CYP1A2-inh 0.989
CYP1A2-sub 0.26
CYP2c19-inh 0.662
CYP2c19-sub 0.06
CYP2c9-inh 0.558
CYP2c9-sub 0.731
CYP2d6-inh 0.594
CYP2d6-sub 0.499
CYP3a4-inh 0.531
CYP3a4-sub 0.145
Excretion
CL 6.254
T12 0.106
Toxicity
hERG 0.297
Ames 0.853
ROA 0.084
SkinSen 0.366
Carcinogencity 0.836
EI 0.143
Respiratory 0.163
NR-Aromatase 0.93
Antiviral Prediction
Antiviral No
Prediction 0.596742
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