Canonical Smiles : C1CCN(C1)CC2=CC(=CC(=C2O)CN3CCCC3)NC4=NC=NC5=CC=CC=C54
Inchi Key : ADFVBEOHHMMWBZ-UHFFFAOYSA-N
IUPAC : 2,6-bis(pyrrolidin-1-ylmethyl)-4-(quinazolin-4-ylamino)phenol
Pubchem ID : 123775
Smiles : Oc1c(CN2CCCC2)cc(N=c2[nH]cnc3ccccc23)cc1CN1CCCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 403.24
Volume : 423.56
Density : 0.952
nHA : 6
nHD : 2
nRot : 5
nRing : 5
Max Ring : 10
nHet: 6
fChar : 0
nRig : 28
Flexibility : 0.179
Stereo Centers : 0
TPSA : 67.75
logS : -2.632
logP: 3.568
logD7.4 : 2.67
ABSORPTION
Caco-2 Permeability : -5.711
MDCK Permeability : 0.00000877952
Pgp-inhibitor : 0.967
Pgp-substrate : 0.778
HIA : 0.628
F20% : 0.896
F30% : 0.034
DISTRIBUTION
PPB : 0.8369
VD : 2.364
BBB Penetration : 0.99
Fu : 0.222085
METABOLISM
CYP 1A2 inhibitor : 0.272
CYP 1A2 substrate : 0.361
CYP 2C19 inhibitor : 0.043
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.016
CYP 2D6 inhibitor : 0.748
CYP 2D6 substrate : 0.829
CYP 3A4 inhibitor : 0.032
CYP 3A4 substrate : 0.812
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MEDICINAL CHEMISTRY
QED : 0.682
SAscore : 2.85
Fsp : 0.417
MCE-18 : 59.294
NPscore : -0.443
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.894
H-HT : 0.769
DILI : 0.949
AMES Toxicity : 0.168
Rat Oral Acute Toxicity : 0.823
FDAMDD : 0.911
Skin Sensitization : 0.966
Carcinogencity : 0.029
Eye Corrosion : 0.004
Eye Irritation : 0.012
Respiratory Toxicity : 0.981
Bioconcentration Factor : 0.838
IGC50 : 4.315
LC50FM : 5.185
LC50DM : 5.107
NR-AR : 0.014
NR-AR-LBD: 0.006
NR-AhR : 0.957
NR-Aromatase : 0.946
NR-ER : 0.199
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.521
SR-ARE : 0.575
SR-ATAD5 : 0.186
SR-HSE : 0.933
SR-MMP : 0.664
SR-p53 : 0.761
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.501
t1/2 : 0.408
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