5981-09-9 4,4',4''-Triaminotriphenylamine

Introduction

CAS No. :	5981-09-9	MDL No. :	MFCD00778301
Formula :	C18H18N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SNLFYGIUTYKKOE-UHFFFAOYSA-N
M.W :	290.36	Pubchem ID :	80083
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	3.0
Molar Refractivity :	94.34
TPSA :	81.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0282 mg/ml ; 0.000097 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.5
Solubility :	0.00926 mg/ml ; 0.0000319 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.000601 mg/ml ; 0.00000207 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.1

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

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