(S)-2-(2,2-Difluorobenzo[d][1,3]dioxol-4-yl)pyrrolidine hydrochloride

Introduction

CAS No. :	1956437-18-5	MDL No. :	MFCD26583537
Formula :	C11H12ClF2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWVHGZWQWVNASS-QRPNPIFTSA-N
M.W :	263.67	Pubchem ID :	118998865
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.6
TPSA :	30.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0543 mg/ml ; 0.000206 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0811 mg/ml ; 0.000308 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0611 mg/ml ; 0.000232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.93

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

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