1221819-62-0 4-(Oxetan-3-yl)aniline

Introduction

CAS No. :	1221819-62-0	MDL No. :	MFCD20040419
Formula :	C9H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FPKSWQFAXUXUJX-UHFFFAOYSA-N
M.W :	149.19	Pubchem ID :	68057092
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.4
TPSA :	35.25 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.1 mg/ml ; 0.0208 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	8.46 mg/ml ; 0.0567 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.654 mg/ml ; 0.00439 mol/l
Class :	Soluble

Medicinal Chemistry

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

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