Chemoinformaics analysis of VALERENOL-HEXANDRATE


Molecular Weight 220.356 nRot 2
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -3.023 nHRing 0
Solubility: LogP 3.296 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.704
Synth 4.19
Natural Product Likeliness 2.731
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.421
MDCK 0.0000152
BBB 0.803
PPB 0.973903
VDSS 5.422
FU 0.023067
CYP1A2-inh 0.523
CYP1A2-sub 0.64
CYP2c19-inh 0.125
CYP2c19-sub 0.808
CYP2c9-inh 0.197
CYP2c9-sub 0.349
CYP2d6-inh 0.01
CYP2d6-sub 0.233
CYP3a4-inh 0.613
CYP3a4-sub 0.425
CL 6.83
T12 0.095
hERG 0.009
Ames 0.033
ROA 0.136
SkinSen 0.072
Carcinogencity 0.353
EI 0.306
Respiratory 0.735
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.890264