tert-Butyl 3-(hydroxymethyl)-5-nitro-1H-indole-1-carboxylate

Introduction

CAS No. :	914349-07-8	MDL No. :	MFCD05864712
Formula :	C14H16N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZMPACHXTNKWGMG-UHFFFAOYSA-N
M.W :	292.29	Pubchem ID :	40428534
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.09
TPSA :	97.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	-0.16
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.272 mg/ml ; 0.00093 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0379 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.805 mg/ml ; 0.00275 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.62

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

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