4,4''-Diamino-p-terphenyl

Introduction

CAS No. :	3365-85-3	MDL No. :	MFCD00051532
Formula :	C18H16N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QBSMHWVGUPQNJJ-UHFFFAOYSA-N
M.W :	260.33	Pubchem ID :	104949
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.12
TPSA :	52.04 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 :	Yes
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	3.7
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.036 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0489 mg/ml ; 0.000188 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.72
Solubility :	0.0000501 mg/ml ; 0.000000192 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:
Precautionary Statements:	P201-P202-P264-P270-P281-P301+P312-P308+P313-P330-P403-P501	UN#:
Hazard Statements:	H302-H341	Packing Group:
GHS Pictogram:

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