2-Cyclohexyl-N-(1-isopropylpiperidin-4-yl)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-amin

Introduction

CAS No. :	1255580-76-7	MDL No. :	MFCD22208587
Formula :	C30H47N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QOECJCJVIMVJGX-UHFFFAOYSA-N
M.W :	509.73	Pubchem ID :	46224516
Synonyms :		Chemical Name :	2-Cyclohexyl-N-(1-isopropylpiperidin-4-yl)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.73
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	160.6
TPSA :	62.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.67
Log Po/w (XLOGP3) :	6.28
Log Po/w (WLOGP) :	4.88
Log Po/w (MLOGP) :	3.55
Log Po/w (SILICOS-IT) :	5.04
Consensus Log Po/w :	5.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.5
Solubility :	0.000162 mg/ml ; 0.000000319 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.39
Solubility :	0.000021 mg/ml ; 0.0000000411 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.47
Solubility :	0.0000172 mg/ml ; 0.0000000338 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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