(S)-6-Fluorochroman-4-amine

Introduction

CAS No. :	1018978-85-2	MDL No. :	MFCD06761991
Formula :	C9H10FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WVQYSVLMDHXHOV-QMMMGPOBSA-N
M.W :	167.18	Pubchem ID :	46911904
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.26
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.72 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	10.9 mg/ml ; 0.0655 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.374 mg/ml ; 0.00224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	2735
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
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