184475-35-2 N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine

Introduction

CAS No. :	184475-35-2	MDL No. :	MFCD04307832
Formula :	C22H24ClFN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGALLCVXEZPNRQ-UHFFFAOYSA-N
M.W :	446.90	Pubchem ID :	123631
Synonyms :	ZD1839	Chemical Name :	N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.36
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	121.66
TPSA :	68.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.04
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	4.32
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.00395 mg/ml ; 0.00000883 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.26
Solubility :	0.00246 mg/ml ; 0.0000055 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.94
Solubility :	0.00000514 mg/ml ; 0.0000000115 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.26

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P260-P264-P270-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P308+P313-P332+P313-P391-P405-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H351-H360-H373-H401-H410	Packing Group:	Ⅲ
GHS Pictogram:

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