1197953-47-1|(2-Aminophenyl)dimethylphosphine oxide

Introduction

CAS No. :	1197953-47-1	MDL No. :	MFCD23135529
Formula :	C8H12NOP	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DHHGHQKIKXKQGJ-UHFFFAOYSA-N
M.W :	169.16	Pubchem ID :	67052743
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.81
TPSA :	52.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.1 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	5.32 mg/ml ; 0.0314 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.254 mg/ml ; 0.0015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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