(S)-7-Bromo-N-(4-hydroxyphenethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide

Introduction

CAS No. :	2220162-06-9	MDL No. :	MFCD32173677
Formula :	C20H20BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCHFPVRYYJGAJY-SFHVURJKSA-N
M.W :	414.30	Pubchem ID :	145710206
Synonyms :		Chemical Name :	(S)-7-Bromo-N-(4-hydroxyphenethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.58
TPSA :	64.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0327 mg/ml ; 0.000079 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.69
Solubility :	0.0855 mg/ml ; 0.000206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.43
Solubility :	0.000154 mg/ml ; 0.000000371 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	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