tert-Butyl 4-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate

Introduction

CAS No. :	494767-22-5	MDL No. :	MFCD26097282
Formula :	C12H15ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKWPEZZBXCBPAG-UHFFFAOYSA-N
M.W :	254.71	Pubchem ID :	60127577
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.18
TPSA :	42.43 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.193 mg/ml ; 0.000758 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.184 mg/ml ; 0.000724 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0942 mg/ml ; 0.00037 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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