Canertinib dihydrochloride

Introduction

CAS No. :	289499-45-2	MDL No. :
Formula :	C24H27Cl3FN5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JZZFDCXSFTVOJY-UHFFFAOYSA-N
M.W :	558.86	Pubchem ID :	156413
Synonyms :	CI-1033 dihydrochloride;PD-183805 dihydrochloride;PD 183805;CI-1033;Canertinib (hydrochloride)

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	147.74
TPSA :	88.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.51
Log Po/w (WLOGP) :	5.84
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	3.76

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.45
Solubility :	0.000201 mg/ml ; 0.000000359 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.13
Solubility :	0.0000415 mg/ml ; 0.0000000742 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.22
Solubility :	0.00000339 mg/ml ; 0.0000000061 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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