7,8-Difluorochroman-4-amine

Introduction

CAS No. :	886762-83-0	MDL No. :	MFCD07374042
Formula :	C9H9F2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWFFMOBPPRECAW-UHFFFAOYSA-N
M.W :	185.17	Pubchem ID :	46835423
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.22
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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.71 mg/ml ; 0.00922 mol/l
Class :	Soluble
Log S (Ali) :	-1.45
Solubility :	6.51 mg/ml ; 0.0352 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.214 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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