3-Phenyloxetan-3-amine

Introduction

CAS No. :	1211567-54-2	MDL No. :	MFCD18251060
Formula :	C9H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XISUWHJCLGQGMS-UHFFFAOYSA-N
M.W :	149.19	Pubchem ID :	53256981
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.58
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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	8.08 mg/ml ; 0.0541 mol/l
Class :	Very soluble
Log S (Ali) :	-0.56
Solubility :	41.0 mg/ml ; 0.275 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.394 mg/ml ; 0.00264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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