H-Phg-OtBu.HCl

Introduction

CAS No. :	161879-12-5	MDL No. :	MFCD00153456
Formula :	C12H18ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CBYKTKOQAVJTOU-PPHPATTJSA-N
M.W :	243.73	Pubchem ID :	45073229
Synonyms :		Chemical Name :	H-Phg-OtBu.HCl

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.44
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.213 mg/ml ; 0.000872 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0882 mg/ml ; 0.000362 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.248 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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

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