4-Iodo-6-phenylpyrimidine

Introduction

CAS No. :	41270-96-6	MDL No. :	MFCD00234609
Formula :	C10H7IN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTCJXHNJVLUUMR-UHFFFAOYSA-N
M.W :	282.08	Pubchem ID :	817368
Synonyms :	4-Iodo-6-phenylpyrimidine	Chemical Name :	4-Iodo-6-phenylpyrimidine

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.19
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0434 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.515 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00216 mg/ml ; 0.00000766 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P310-P321-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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