[1,1:4,1-Terphenyl]-4-amine

Introduction

CAS No. :	7293-45-0	MDL No. :	MFCD00191302
Formula :	C18H15N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ATGIXVUZFPZOHP-UHFFFAOYSA-N
M.W :	245.32	Pubchem ID :	350072
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.72
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	4.49
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	4.36
Log Po/w (SILICOS-IT) :	4.4
Consensus Log Po/w :	4.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.00428 mg/ml ; 0.0000174 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.76
Solubility :	0.00429 mg/ml ; 0.0000175 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.08
Solubility :	0.0000205 mg/ml ; 0.0000000836 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.43

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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