149765-16-2 N-(4-Chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pivalamide

Introduction

CAS No. :	149765-16-2	MDL No. :	MFCD11109808
Formula :	C11H12ClIN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZDHRXDFCHHFEJ-UHFFFAOYSA-N
M.W :	378.60	Pubchem ID :	15484841
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.09
TPSA :	70.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0162 mg/ml ; 0.0000428 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.35
Solubility :	0.0171 mg/ml ; 0.0000451 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.0021 mg/ml ; 0.00000556 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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