Chemoinformaics analysis of Ramonanin B, (rel)-


Molecular Weight 680.75 nRot 8
Heavy Atom Molecular Weight 640.43 nRig 40
Exact Molecular Weight 680.262 nRing 7
Solubility: LogS -4.118 nHRing 2
Solubility: LogP 4.706 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 90 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 50 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 40 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 10 No. of Arom Bond 24
nHA 10 APOL 101.492
nHD 4 BPOL 50.5443
QED 0.136
Synth 5.181
Natural Product Likeliness 1.053
NR-PPAR-gamma 0.976
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.922
Pgp-sub 0.041
HIA 0.073
CACO-2 -5.842
MDCK 0.00000549
BBB 0.002
PPB 0.966878
VDSS 0.441
FU 0.0341686
CYP1A2-inh 0.016
CYP1A2-sub 0.841
CYP2c19-inh 0.543
CYP2c19-sub 0.491
CYP2c9-inh 0.645
CYP2c9-sub 0.915
CYP2d6-inh 0.025
CYP2d6-sub 0.937
CYP3a4-inh 0.528
CYP3a4-sub 0.905
CL 7.755
T12 0.079
hERG 0.037
Ames 0.065
ROA 0.883
SkinSen 0.645
Carcinogencity 0.02
EI 0.866
Respiratory 0.853
NR-Aromatase 0.852
Antiviral Yes
Prediction 0.944153