2-(4,4-Difluoropiperidin-1-yl)-N-(1-isopropylpiperidin-4-yl)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy

Introduction

CAS No. :	1481677-78-4	MDL No. :	MFCD28044322
Formula :	C29H44F2N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNAMYOYQYRYFQY-UHFFFAOYSA-N
M.W :	546.70	Pubchem ID :	53315878
Synonyms :		Chemical Name :	2-(4,4-Difluoropiperidin-1-yl)-N-(1-isopropylpiperidin-4-yl)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.72
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	163.3
TPSA :	65.99 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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.38
Log Po/w (XLOGP3) :	5.69
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	4.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.34
Solubility :	0.000248 mg/ml ; 0.000000453 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.84
Solubility :	0.0000787 mg/ml ; 0.000000144 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.26
Solubility :	0.0000298 mg/ml ; 0.0000000546 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.35

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine