(3-(Difluoromethoxy)phenyl)methanamine

Introduction

CAS No. :	244022-71-7	MDL No. :	MFCD00236230
Formula :	C8H9F2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYAQBBDPVPDVLJ-UHFFFAOYSA-N
M.W :	173.16	Pubchem ID :	2063350
Synonyms :		Chemical Name :	(3-(Difluoromethoxy)phenyl)methanamine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.71
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) :	-9.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	-2.91
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	0.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.75
Solubility :	969.0 mg/ml ; 5.59 mol/l
Class :	Highly soluble
Log S (Ali) :	2.73
Solubility :	92600.0 mg/ml ; 535.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.283 mg/ml ; 0.00164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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