4,6-Diphenylpyrimidin-2-amine

Introduction

CAS No. :	40230-24-8	MDL No. :	MFCD00234910
Formula :	C16H13N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KZUCBEYDRUCBCS-UHFFFAOYSA-N
M.W :	247.30	Pubchem ID :	619024
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.31
TPSA :	51.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.028 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0285 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.33
Solubility :	0.000115 mg/ml ; 0.000000465 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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