1146629-75-5|(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate

Introduction

CAS No. :	1146629-75-5	MDL No. :	MFCD29060065
Formula :	C12H14ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTPDTZKIIYSQPO-UHFFFAOYSA-N
M.W :	267.71	Pubchem ID :	57868847
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.86
TPSA :	57.01 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0988 mg/ml ; 0.000369 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0468 mg/ml ; 0.000175 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.062 mg/ml ; 0.000232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

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

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