Chemoinformaics analysis of 9,10-Dihydrophenanthrene


Molecular Weight 180.25 nRot 0
Heavy Atom Molecular Weight 168.154 nRig 1
Exact Molecular Weight 180.094 nRing 3
Solubility: LogS -3.753 nHRing 0
Solubility: LogP 4.254 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 2
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 0 No. of Arom Bond 12
nHA 0 APOL 31.3815
nHD 0 BPOL 12.0385
QED 0.429
Synth 1.674
Natural Product Likeliness 0.574
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.032
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.5
MDCK 0.0000264
BBB 0.973
PPB 0.886242
VDSS 1.025
FU 0.171828
CYP1A2-inh 0.976
CYP1A2-sub 0.344
CYP2c19-inh 0.698
CYP2c19-sub 0.217
CYP2c9-inh 0.422
CYP2c9-sub 0.675
CYP2d6-inh 0.065
CYP2d6-sub 0.094
CYP3a4-inh 0.117
CYP3a4-sub 0.143
CL 4.084
T12 0.5
hERG 0.097
Ames 0.007
ROA 0.031
SkinSen 0.926
Carcinogencity 0.139
EI 0.989
Respiratory 0.349
NR-Aromatase 0.017
Antiviral No
Prediction 0.600723